Università degli Studi di Milano-Bicocca

Dipartimento di Scienza dei Materiali

Quantum Chemistry Lab

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Selected Publications

2016 -- 2015 -- 2014 -- 2013 -- 2012 -- 2011 -- 2010 -- 2009 -- 2008 -- 2007 -- 2006 -- 2005

2016 top
  1. C. Di Valentin, L. Ferrighi, G. Fazio, “Theoretical Studies of Oxygen Reactivity of Free-Standing and Supported Boron-Doped Graphene” ChemSusChem, Article in Press. 2016.
  2. H.-Y.T.Chen, S. Tosoni, G. Pacchioni, “A DFT study of the acid-base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules” Surf. Sci., Article in Press. 2016.
  3. P. Schlexer, G. Pacchioni, R. Włodarczyk, J. Sauer, “CO adsorption on a silica bilayer supported on Ru(0001)” Surf. Sci., 648, 2-9, 2016.
  4. G. Pacchioni, “Role of structural flexibility on the physical and chemical properties of metal-supported oxide ultrathin films” Springer Ser. in Mat. Sci., 234, 91-118, 2016.
  5. S. Tosoni, H.-Y.T. Chen, G. Pacchioni, “A DFT study of Ni clusters deposition on titania and zirconia (101) surfaces” Surf. Sci., 646, 230-238, 2016.
  6. L. Ferrighi, G. Fazio, C. Di Valentin, “Charge Carriers Separation at the Graphene/(101) Anatase TiO2 Interface” Adv. Mater. Inter., 3, 1500624, 2016.
  7. L. Giordano, B. Han, M. Risch, W.T. Hong, R.R. Rao, K.A. Stoerzinger, Y. Shao-Horn, “PH dependence of OER activity of oxides: Current and future perspectives” Catal. Today, 262, 2-10, 2016.
  8. A.R. Puigdollers, F. Illas, G. Pacchioni, “Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations” J. Phys. Chem. C, 120, 4392-4402, 2016.
  9. J.S. Elias, N. Artrith, M. Bugnet, L. Giordano, G.A. Botton, A.M. Kolpak, Y. Shao-Horn, “Elucidating the Nature of the Active Phase in Copper/Ceria Catalysts for CO Oxidation” ACS Catal., 6, 1675-167, 2016.
  10. C. Di Valentin, “A mechanism for the hole-mediated water photooxidation on TiO2 (101) surfaces” J. Phys. Condens. Matter,, 28, 074002, 2016.
  11. J.C. Bachman, S. Muy, A. Grimaud, H.-H. Chang, N. Pour, S.F. Lux, O. Paschos, F. Maglia, S. Lupart, P. Lamp, L. Giordano, Y. Shao-Horn, “Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction” Chem. Rev., 116, 140-162, 2016.
  12. H.-Y.T.Chen, S. Livraghi, E. Giamello, G. Pacchioni, “Mechanism of the cyclo-oligomerisation of C2H2 on anatase TiO2 (101) and (001) surfaces and their reduction: An electron paramagnetic resonance and density functional theory study” ChemPlusChem, 81, 64-72, 2016.
2015 top
  1. G. Pacchioni, “Numerical simulations of defective structures: The nature of oxygen vacancy in non-reducible (MgO, SiO2, ZrO2) and reducible (TiO2, NiO, WO3) oxides” Springer Ser. in Surf. Sci., 58, 1-28, 2015.
  2. F. Tumino, P. Carrozzo, L. Mascaretti, C.S. Casari, M. Passoni, S. Tosoni, C.E. Bottani and A. Li Bassi “Two-dimensional TiOx nanostructures on Au(111): a scanning tunneling microscopy and spectroscopy investigation” 2D Mater., 2, 045011, 2015.
  3. M. Favaro, L. Ferrighi, G. Fazio, L. Colazzo, C. Di Valentin, C. Durante, F. Sedona, A. Gennaro, S. Agnoli, G. Granozzi, “Single and Multiple Doping in Graphene Quantum Dots: Unraveling the Origin of Selectivity in the Oxygen Reduction Reaction” ACS Catal., 5, 129-144, 2015.
  4. G. Pacchioni, “First Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances” Catal. Lett., 145, 80-94, 2015.
  5. D. H. Ha, B. Han, M. Risch, L. Giordano, K.P.C. Yao, P. Karayaylali, Y. Shao-Horn, “Activity and stability of cobalt phosphides for hydrogen evolution upon water splitting” Nano Energy, Article in Press. 2015.
  6. L. Giordano, B. Han, M. Risch, W.T. Hong, R.R. Rao, K.A. Stoerzinger, Y. Shao-Horn, “PH dependence of OER activity of oxides: Current and future perspectives” Catal. Today, Article in Press. 2015.
  7. P. Luches, L. Giordano, V. Grillo, G.C. Gazzadi, S. Prada, M. Campanini, G. Bertoni, C. Magen, F. Pagliuca, G. Pacchioni, S. Valeri, “Atomic Scale Structure and Reduction of Cerium Oxide at the Interface with Platinum” Adv. Mater. Inter., 2, 1500375, 2015.
  8. S. Tosoni, D. Spinnato, G. Pacchioni, “DFT Study of CO2 Activation on Doped and Ultrathin MgO Films” J. Phys. Chem. C, 119, 27594-27602, 2015.
  9. E.Albanese, C. Di Valentin, G. Pacchioni, F. Sauvage, S. Livraghi, E. Giamello, “Nature of Paramagnetic Species in Nitrogen-Doped SnO2: A Combined Electron Paramagnetic Resonance and Density Functional Theory Study” J. Phys. Chem. C, 119, 26895-26903, 2015.
  10. S. Tosoni, H.-Y.T. Chen, G., Pacchioni, “A DFT Study of the Reactivity of Anatase TiO2 and Tetragonal ZrO2 Stepped Surfaces Compared to the Regular (101) Terraces” ChemPhysChem, 16, 3642-3651, 2015.
  11. V. Etacheri, C. Di Valentin, J. Schneider, D. Bahnemann, S.C. Pillai, “Visible-light activation of TiO2 photocatalysts: Advances in theory and experiments” J. Photochem. Photobiol., 25, 1-29, 2015.
  12. F. Illas, G. Pacchioni, “Surfaces are different: A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, Alexey A. Sokol” Surf. Sci., 642, 66-67, 2015.
  13. M. Gauthier, T.J. Carney, A. Grimaud, L. Giordano, N. Pour, H.-H. Chang, D.P. Fenning, S.F. Lux, O. Paschos, C. Bauer, F. Maglia, S. Lupart, P. Lamp, Y. Shao-Horn, “Electrode-Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights” J. Phys. Chem. Lett., 6, 4653-4672, 2015.
  14. C. Di Valentin, D. Fittipaldi, G. Pacchioni, “Methanol Oxidation Reaction on α-Tungsten Carbide Versus Platinum (111) Surfaces: A DFT Electrochemical Study” ChemCatChem, 7, 3533-3543, 2015.
  15. M. Gerosa, C. E. Bottani, L. Caramella, G. Onida, C. Di Valentin, G. Pacchioni, “Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides” J. Chem. Phys., 143, 134702, 2015.
  16. M. Gerosa, C. Di Valentin, C.E. Bottani, G. Onida, G. Pacchioni, “Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT” J. Chem. Phys., 143, 111103, 2015.
  17. G. Fazio, L. Ferrighi, C. Di Valentin, “Spherical versus Faceted Anatase TiO2 Nanoparticles: A Model Study of Structural and Electronic Properties” J. Phys. Chem. C, 119, 20735-20746, 2015.
  18. H.-Y.T. Chen, S. Tosoni, G. Pacchioni, “Hydrogen Adsorption, Dissociation, and Spillover on Ru10 Clusters Supported on Anatase TiO2 and Tetragonal ZrO2 (101) Surfaces” ACS Catal., 5, 5486-5495, 2015.
  19. Q. Pan, X. Weng, M. Chen, L. Giordano, G. Pacchioni, C. Noguera, J. Goniakowski, S. Shaikhutdinov, H.-J. Freund, “Enhanced CO Oxidation on the Oxide/Metal Interface: From Ultra-High Vacuum to Near-Atmospheric Pressures” ChemCatChem, 7, 2620-2627, 2015.
  20. M. Smerieri, J. Pal, L. Savio, L. Vattuone, R. Ferrando, S. Tosoni, L. Giordano, G. Pacchioni, M. Rocca, “Spontaneous Oxidation of Ni Nanoclusters on MgO Monolayers Induced by Segregation of Interfacial Oxygen” J. Phys. Chem. Lett., 6, 3104-3109, 2015.
  21. A. Ruiz Puigdollers, P. Schlexer, and G. Pacchioni, “Gold and Silver Clusters on TiO2 and ZrO2 (101) Surfaces: Role of Dispersion Forces”, J. Phys. Chem C, 119, 15381–15389, 2015.
  22. C. Gionco, S. Livraghi, S. Maurelli, E. Giamello, S. Tosoni, C. Di Valentin, G. Pacchioni, “Al- and Ga-Doped TiO2, ZrO2, and HfO2: The Nature of O 2p Trapped Holes from a Combined Electron Paramagnetic Resonance (EPR) and Density Functional Theory (DFT) Study” Chem. Mater., 27, 3936-3945, 2015.
  23. H.-Y. T. Chen, S. Tosoni, and G. Pacchioni, “Adsorption of ruthenium atoms and clusters on anatase TiO2 and tetragonal ZrO2(101) surfaces: A comparative DFT study”, J. Phys. Chem C, 119, 10856–10868, 2015.
  24. Z. Li, H.-Y. T. Chen, K. Schouteden, K. Lauwaet, E. Janssens, C. Van Haesendonck, G. Pacchioni, and P. Lievens, “Lateral manipulation of atomic vacancies in ultrathin insulating films”, ACS Nano, 9, 5318–5325, 2015.
  25. L. Ferrighi, I. Pis, T. H. Nguyen, M. Cattelan, S. Nappini, A. Basagni, M. Parravicini, A. Papagni, F. Sedona, E. Magnano, F. Bondino, C. Di Valentin, and S. Agnoli, “Control of the intermolecular coupling of dibromotetracene on Cu(110) by the sequential activation of C-Br and C-H bonds”, Chem. Eur. J., 21, 5826–5835, 2015.
  26. M. Gerosa, C. E. Bottani, L. Caramella, G. Onida, C. Di Valentin, and G. Pacchioni, “Electronic structure and phase stability of oxide semi-conductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against GW band structure calculations and experiments”, Phys. Rev. B, 91, 155201, 2015.
  27. L. Ferrighi and C. Di Valentin, “Oxygen reactivity on pure and b-doped graphene over crystalline Cu(111). effects of the dopant and of the metal support”, Surf. Sci., 634, 68–75, 2015.
  28. L. Ferrighi, M. I. Trioni, and C. Di Valentin, “Boron-doped, nitrogen-doped, and codoped graphene on Cu(111): A DFT + vdw study”, J. Phys. Chem C, 119, 6056–6064, 2015.
  29. M. Robledo, G. Pacchioni, F. Martin, M. Alcami, and S. Diaz-Tendero, “Adsorption of benzene on Cu(100) and on Cu(100) covered with an ultrathin naci film: Molecule-substrate interaction and decoupling”, Phys. Chem C, 119, 4062–4071, 2015.
  30. Z. Li, H.-Y. T. Chen, K. Schouteden, E. Janssens, C. Van Haesendonck, P. Lievens, and G. Pacchioni, “Spontaneous doping of two-dimensional NaCl films with cr atoms: aggregation and electronic structure”, Nanoscale, 7, 2366–2373, 2015.
  31. Y. Cui, S. Tosoni, W.-D. Schneider, G. Pacchioni, N. Nilius, and H.-J. Freund, “Phonon-mediated electron transport through CaO thin films”, Phys. Rev. Lett., 114, 016804, 2015.
  32. P. Schlexer, A. Ruiz Puigdollers, and G. Pacchioni, “Tuning the Charge State of Ag and Au Atoms and Clusters Deposited on Oxide Surfaces by Doping. A DFT study of the Adsorption Properties of Nitrogen- and Niobium-doped TiO2 and ZrO2”, PCCP, 17, 22342-22360, 2015.
  33. A. Basagni, L. Ferrighi, M. Cattelan, L. Nicolas, K. Handrup, L. Vaghi, A. Papagni, F. Sedona, C. Di Valentin, S. Agnoli, M. Sambi, “On-surface photo-dissociation of C-Br bonds: Towards room temperature Ullmann coupling” Chem. Commun., 51, 12593-12596, 2015.
2014 top
  1. M. A. Brown, M. Arrigoni, F. Heroguel, A. B. Redondo, L. Giordano, J. A. van Bokhoven, and G. Pacchioni, “PH dependent electronic and geometric structures at the water-silica nanoparticle interface”, Phys. Chem C, 118, 29007–29016, Dec. 2014.
  2. C. Buechner, L. Lichtenstein, S. Stuckenholz, M. Heyde, F. Ringleb, M. Sterrer, W. E. Kaden, L. Giordano, G. Pacchioni, and H.-J. Freund, “Adsorption of Au and Pd on ruthenium-supported bilayer silica”, Phys. Chem C, 118, 20959–20969, Sept. 2014.
  3. L. Calvillo, D. Fittipaldi, C. Ruediger, S. Agnoli, M. Favaro, C. Valero-Vidal, C. Di Valentin, A. Vittadini, N. Bozzolo, S. Jacomet, L. Gregoratti, J. Kunze-Liebhaeuser, G. Pacchioni, and G. Granozzi, “Carbothermal transformation of TiO2 into TiOXCY in UHV: Tracking intrinsic chemical stabilities”, J. Phys. Chem C, 118, 22601–22610, Oct. 2014.
  4. H.-Y. T. Chen, L. Giordano, and G. Pacchioni, “Adsorption properties of two-dimensional NaCl: A density functional theory study of the interaction of Co, Ag, and Au atoms with NaCl/Au(111) ultrathin films”, J. Phys. Chem C, 118, 12353–12363, June 2014.
  5. H.-Y. T. Chen and G. Pacchioni, “Properties of two-dimensional insulators: A DFT study of co adsorption on NaCl and MgO ultrathin films”, Phys. Chem. Chem. Phys., 16, 21838–21845, Oct. 2014.
  6. D. Costa, T. Ribeiro, F. Mercuri, G. Pacchioni, and P. Marcus, “Atomistic modeling of corrosion resistance: A first principles study of O2 reduction on the Al(111) surface covered with a thin hydroxylated alumina film”, Adv. Mat. Inter., 1, 1300072, June 2014.
  7. Y. Cui, X. Shao, S. Prada, L. Giordano, G. Pacchioni, H.-J. Freund, and N. Nilius, “Surface defects and their impact on the electronic structure of Mo-doped CaO films: an STM and DFT study”, Phys. Chem. Chem. Phys., 16, 12764–12772, 2014.
  8. F. De Angelis, C. Di Valentin, S. Fantacci, A. Vittadini, and A. Selloni, “Theoretical studies on anatase and less common TiO2 phases: Bulk, surfaces, and nanomaterials”, Chem. Rev., 114, 9708–9753, Oct. 2014.
  9. C. Di Valentin and G. Pacchioni, “Spectroscopic properties of doped and defective semiconducting oxides from hybrid density functional calculations”, Acc. Chem. Res., 47, 3233–3241, Nov. 2014.
  10. J. S. Elias, M. Risch, L. Giordano, A. N. Mansour, and Y. Shao-Horn, “Structure, bonding, and catalytic activity of monodisperse, transition-metal-substituted CeO2 nanoparticles”, J. Am. Chem. Soc., 136 , 17193–17200, Dec. 2014.
  11. M. Favaro, S. Agnoli, C. Di Valentin, C. Mattevi, M. Cattelan, L. Artiglia, E. Magnano, F. Bondino, S. Nappini, and G. Granozzi, “TiO2/graphene nanocomposites from the direct reduction of graphene oxide by metal evaporation”, Carbon, 68, 319–329, Mar. 2014.
  12. G. Fazio, L. Ferrighi, and C. Di Valentin, “Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode”, J. Catal., 318, 203–210, Oct. 2014.
  13. L. Ferrighi, M. Datteo, and C. Di Valentin, “Boosting graphene reactivity with oxygen by boron doping: Density functional theory modeling of the reaction path.”, J. Phys. Chem C, 118, 223–230, Jan. 2014.
  14. C. Gionco, M. C. Paganini, E. Giamello, R. Burgess, C. Di Valentin, and G. Pacchioni, “Cerium-doped zirconium dioxide, a visible-light-sensitive photoactive material of third generation”, J. Phys. Chem Lett., 5, 447–451, Feb. 2014.
  15. L. Giordano, G. Pacchioni, C. Noguera, and J. Goniakowski, “Identification of active sites in a realistic model of strong metal-support interaction catalysts: The case of platinum (111)-supported iron oxide film”, Chemcatchem, 6, 185–190, Jan. 2014.
  16. W. E. Kaden, C. Buechner, L. Lichtenstein, S. Stuckenholz, F. Ringleb, M. Heyde, M. Sterrer, H.-J. Freund, L. Giordano, G. Pacchioni, C.Nelin, and P. S. Bagus, “Exploring the binding mechanisms and physical properties of Pd and Au atoms over thin-film SiO2/Ru(0001) supports”, Abstracts of Papers of the American Chemical Society, 247 , Amer Chem Soc, Mar. 2014.
  17. W. E. Kaden, C. Buechner, L. Lichtenstein, S. Stuckenholz, F. Ringleb, M. Heyde, M. Sterrer, H.-J. Freund, L. Giordano, G. Pacchioni, C.Nelin, and P. S. Bagus, “Understanding surface core-level shifts using the auger parameter: A study of Pd atoms adsorbed on ultrathin SiO2 films”, Phys. Rev. B, 89, 115436, Mar. 2014.
  18. G. Pacchioni, C. Di Valentin, R. Burgess, C. Gionco, M. C. Paganini, and E. Giamello, “Third generation photocatalysts: Ce-doped ZrO2”, Abstracts of Papers of the American Chemical Society, 247 , Amer Chem Soc, Mar. 2014.
  19. G. Pacchioni, “Strategies to induce charge transfer to supported Au clusters on oxides surfaces”, Abstracts of Papers of the American Chemical Society, 247, Amer Chem Soc, Mar. 2014.
  20. G. Pacchioni, “Ketonization of carboxylic acids in biomass conversion over TiO2 and ZrO2 surfaces: A DFT perspective”, Acs Catalysis, 4 , 2874–2888, Sept. 2014.
  21. G. Pacchioni, “Two-dimensional oxides and their role in electron transfer mechanisms with adsorbed species”, Chem. Rec., 14, 910– 922, Oct. 2014.
  22. S. Prada, L. Giordano, and G. Pacchioni, “Nb-doped CaO: an efficient electron donor system”, J. Phys. Condens. Matter, 26 , 315004, Aug. 2014.
  23. S. Prada, L. Giordano, G. Pacchioni, C. Noguera, and J. Goniakowski, “Properties of Pt-supported iron oxide ultra-thin films: Similarity of hubbard-corrected and hybrid density functional theory description”, J. Chem. Phys., 141, 144702, Oct. 2014.
  24. P. Schlexer, L. Giordano, and G. Pacchioni, “Adsorption of Li, Na, K, and mg atoms on amorphous and crystalline silica bilayers on Ru(0001): A DFT study”, J. Phys. Chem C, 118, 15884–15891, July 2014.
  25. H. Sezen, M. Buchholz, A. Nefedov, C. Natzeck, S. Heissler, C. Di Valentin, and C. Woell, “Probing electrons in TiO2 polaronic trap states by ir-absorption: Evidence for the existence of hydrogenic states”, Sci. Rep., 4, 3808, Jan. 2014.
  26. S. Tosoni, C. Di Valentin, and G. Pacchioni, “Effect of alkali metals interstitial doping on structural and electronic properties of WO3”, J. Phys. Chem C, 118, 3000–3006, Feb. 2014.
2013 top
  1. M. A. Brown, A. B. Redondo, M. Sterrer, B. Winter, G. Pacchioni, Z. Abbas, and J. A. van Bokhoven, “Measure of surface potential at the aqueous-oxide nanoparticle interface by XPS from a liquid microjet”, Nano Lett., 13, 5403–5407, Nov. 2013.
  2. H.-Y. T. Chen, L. Giordano, and G. Pacchioni, “From heterolytic to homolytic H2 dissociation on nanostructured MgO(001) films as a function of the metal support”, J. Phys. Chem C, 117, 10623–10629, May 2013.
  3. Y. Cui, N. Nilius, H. . J. Freund, S. Prada, L. Giordano, and G. Pacchioni, “Controlling the charge state of single mo dopants in a CaO film”, Phys. Rev. B , 88, 205421–205421, 2013.
  4. C. Di Valentin, “Redox processes by photoinduced charge carriers at TiO2 surface”, Abstracts of Papers of the American Chemical Society, 245, Amer. Chem. Soc., Apr. 2013.
  5. C. Di Valentin and G. Pacchioni, “Trends in non-metal doping of anatase TiO2: B, C, N and F”, Catal. Today, 206, 12–18, May 2013.
  6. C. Di Valentin and D. Fittipaldi, “Hole scavenging by organic adsorbates on the TiO2 surface: A DFT model study”, J. Phys. Chem Lett., 4, 1901–1906, June 2013.
  7. C. Di Valentin, F. Wang, and G. Pacchioni, “Tungsten oxide in catalysis and photocatalysis: Hints from DFT”, Top. Catal., 56, 1404– 1419, Nov. 2013.
  8. C. Gionco, M. C. Paganini, E. Giamello, R. Burgess, C. Di Valentin, and G. Pacchioni, “Paramagnetic defects in polycrystalline zirconia: An epr and DFT study”, Chem. Mater., 25, 2243–2253, June 2013.
  9. L. Giordano, G. Pacchioni, C. Noguera, and J. Goniakowski, “Spectroscopic evidences of charge transfer phenomena and stabilization of unusual phases at iron oxide monolayers grown on Pt(111)”, Top. Catal., 56, 1074–1081, Aug. 2013.
  10. H. Noei, F. Gallino, L. Jin, J. Zhao, C. Di Valentin, and Y. Wang, “Coverage-induced hydrogen transfer on ZnO surfaces: From ideal to real systems”, Angew. Chem. Int. Ed. , 52 , 1977–1981, 2013.
  11. B. Ohler, S. Prada, G. Pacchioni, and W. Langel, “Dft simulations of titanium oxide films on titanium metal”, J. Phys. Chem C, 117 358–367, Jan. 2013.
  12. G. Pacchioni, “Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces”, Phys. Chem. Chem. Phys., 15, 1737–1757, 2013.
  13. G. Pacchioni and H. Freund, “Electron transfer at oxide surfaces. The MgO paradigm: from defects to ultrathin films”, Chem. Rev., 113 , 4035–4072, June 2013.
  14. G. Pacchioni, C. Di Valentin, and F. Wang, “Tungsten oxide in catalysis and photocatalysis: Hints from DFT”, Abstracts of Papers of the American Chemical Society, 246, Amer. Chem. Soc., Sept. 2013.
  15. G. Pacchioni, L. Giordano, H.-Y. T. Chen, and S. Prada, “Unusual chemistry of oxides at the nanoscale”, Abstracts of Papers of the American Chemical Society, 246, Amer Chem Soc, Sept. 2013.
  16. S. Prada, L. Giordano, and G. Pacchioni, “Charging of gold atoms on doped MgO and CaO: Identifying the key parameters by DFT calcula- tions”, J. Phys. Chem C, 117, 9943–9951, May 2013.
2012 top
  1. C. Di Valentin and D. Costa, “Anatase TiO2 surface functionalization by alkylphosphonic acid: A DFT+D study”, J. Phys. Chem C, 116 , 2819–2828, Feb. 2012.
  2. C. Di Valentin, M. Rosa, and G. Pacchioni, “Radical versus nucleophilic mechanism of formaldehyde polymerization catalyzed by (WO3)(3) clusters on reduced or stoichiometric TiO2(110)”, J. Am. Chem. Soc., 134, 14086–14098, Aug. 2012.
  3. L. Giordano, “Reactivity of metal-supported ultrathin films: The case of FeO/Pt(111)”, Abstracts of Papers of the American Chemical Society, 244, Amer Chem Soc, Div Hist Chem; Amer Chem Soc, Aug. 2012.
  4. L. Giordano and A. M. Ferrari, “Modified ion pair interaction for water dimers on supported MgO ultrathin films”, J. Phys. Chem C, 116 , 20349–20355, Sept. 2012.
  5. L. Jin, H. Noei, F. Gallino, J. Zhao, C. Di Valentin, and Y. Wang, “Interaction of ammonia with perfect and defective ZnO surfaces”, Abstracts of Papers of the American Chemical Society, 243, Amer Chem Soc, Mar. 2012.
  6. P. Luches, F. Pagliuca, S. Valeri, F. Illas, G. Preda, and G. Pacchioni, “Nature of Ag islands and nanoparticles on the CeO2(111) surface”, J. Phys. Chem C, 116, 1122–1132, Jan. 2012.
  7. N. Nilius, S. Benedetti, Y. Pan, P. Myrach, C. Noguera, L. Giordano, and J. Goniakowski, “Electronic and electrostatic properties of polar oxide nanostructures: Mgo(111) islands on Au(111)”, Phys. Rev. B, 86, 205410, Nov. 2012.
  8. G. Pacchioni, “Two-dimensional oxides: Multifunctional materials for advanced technologies”, Chem. Eur. J., 18 , 10144–10158, Aug. 2012.
  9. Y. Pan, S. Benedetti, C. Noguera, L. Giordano, J. Goniakowski, and N. Nilius, “Compensating edge polarity: A means to alter the growth orientation of MgO nanostructures on Au(111)”, J. Phys. Chem C, 116, 11126–11132, May 2012.
  10. S. Prada, L. Giordano, and G. Pacchioni, “Li, Al, and Ni substitutional doping in MgO ultrathin films on metals: Work function tuning via charge compensation”, J. Phys. Chem C, 116, 5781–5786, Mar. 2012.
  11. F. Stavale, X. Shao, N. Nilius, H.-J. Freund, S. Prada, L. Giordano, and G. Pacchioni, “Donor characteristics of transition-metal-doped oxides: Cr-doped MgO versus Mo-doped CaO”, J. Am. Chem. Soc., 134 , 11380–11383, July 2012.
  12. F. Wang, C. Di Valentin, and G. Pacchioni, “Rational band gap engineering of WO3 photocatalyst for visible light water splitting”, Chem- catchem, 4, 476–478, Apr. 2012.
  13. F. Wang, C. Di Valentin, and G. Pacchioni, “Doping of WO3 for photocatalytic water splitting: Hints from density functional theory”, J. Phys. Chem C, 116, 8901–8909, Apr. 2012.
  14. F. Wang, C. Di Valentin, and G. Pacchioni, “Dft study of hydrogen adsorption on the monoclinic WO3 (001) surface”, J. Phys. Chem C, 116, 10672–10679, May 2012.
  15. J. Zhu, L. Giordano, S. Lin, Z. Fang, Y. Li, X. Huang, Y. Zhang, and G. Pacchioni, “Tuning the charge state of (WO3)(3) nanoclusters deposited on MgO/Ag(001) films”, J. Phys. Chem C, 116, 17668– 17675, Aug. 2012.
2011 top
  1. M. A. Brown, F. Ringleb, Y. Fujimori, M. Sterrer, H.-J. Freund, G. Preda, and G. Pacchioni, “Initial formation of positively charged gold on MgO(001) thin films: Identification by experiment and structural assignment by theory”, J. Phys. Chem C, 115, 10114– 10124, May 2011.
  2. C. Di Valentin, “Bulk and surface charge carriers in TiO2 by hybrid DFT methods”, Abstracts of Papers of the American Chemical Society, 242, Amer Chem Soc (ACS), Aug. 2011. 10
  3. C. Di Valentin and A. Selloni, “Bulk and surface polarons in photoexcited anatase TiO2”, J. Phys. Chem Lett., 2, 2223–2228, Sept. 2011.
  4. C. Di Valentin, G. Palma, and G. Pacchioni, “Ab initio study of transition levels for intrinsic defects in silicon nitride”, J. Phys. Chem C, 115, 561–569, Jan. 2011.
  5. F. Gallino, C. Di Valentin, and G. Pacchioni, “Band gap engineering of bulk ZrO2 by Ti doping”, Phys. Chem. Chem. Phys., 13 , 17667–17675, 2011.
  6. F. Gallino and C. Di Valentin, “Copper impurities in bulk ZnO: A hybrid density functional study”, J. Chem. Phys., 134, 144506, Apr. 2011.
  7. L. Giordano and G. Pacchioni, “Oxide films at the nanoscale: New structures, new functions, and new materials”, Acc. Chem. Res., 44, 1244–1252, Nov. 2011.
  8. A. Gonchar, T. Risse, H.-J. Freund, L. Giordano, C. Di Valentin, and G. Pacchioni, “Activation of oxygen on MgO: O-2(center dot-) radical ion formation on thin, metal-supported MgO(001) films”, Angewandte Chemie-, 50, 2635–2638, 2011.
  9. M. M. Islam, M. Calatayud, and G. Pacchioni, “Hydrogen adsorption and diffusion on the anatase TiO2(101) surface: A first-principles investigation”, J. Phys. Chem C, 115, 6809–6814, Apr. 2011.
  10. Y. Lei, M. Lewandowski, Y.-N. Sun, Y. Fujimori, Y. Martynova, I. M. N. Groot, R. J. Meyer, L. Giordano, G. Pacchioni, J. Goniakowski, C. Noguera, S. Shaikhutdinov, and H.-J. Freund, “Co plus NO versus Co+O2 reaction on monolayer FeO(111) films on Pt(111)”, Chemcatchem, 3, 671–674, Apr. 2011.
  11. S. Maurelli, S. Livraghi, M. Chiesa, E. Giamello, S. Van Doorslaer, C. Di Valentin, and G. Pacchioni, “Hydration structure of the Ti(III) cation as revealed by pulse epr and DFT studies: New insights into a textbook case”, Inorg. Chem., 50, 2385–2394, Mar. 2011.
  12. S. Prada, M. Rosa, L. Giordano, C. Di Valentin, and G. Pacchioni, “Density functional theory study of TiO2/Ag interfaces and their role in memristor devices”, Phys. Rev. B, 83, 245314, June 2011.
  13. G. Preda and G. Pacchioni, “Formation of oxygen active species in Ag-modified CeO2 catalyst for soot oxidation: A DFT study”, Catal. Today, 177, 31–38, Nov. 2011.
  14. G. Preda, A. Migani, K. M. Neyman, S. T. Bromley, F. Illas, and G. Pacchioni, “Formation of superoxide anions on ceria nanoparticles by interaction of molecular oxygen with sites Ce3+”, J. Phys. Chem C, 115, 5817–5822, Apr. 2011.
  15. H. Qiu, F. Gallino, C. Di Valentin, and Y. Wang, “Shallow donor states induced by in-diffused cu in ZnO: A combined hreels and hybrid DFT study”, Phys. Rev. Lett., 106, 066401, Feb. 2011.
  16. F. Ringleb, Y. Fujimori, H.-F. Wang, H. Ariga, E. Carrasco, M. Sterrer, H.-J. Freund, L. Giordano, G. Pacchioni, and J. Goniakowski, “Interaction of water with FeO(111)/Pt(111): Environmental effects and influence of oxygen”, J. Phys. Chem C, 115, 19328–19335, Oct. 2011.
  17. X. Shao, N. Nilius, P. Myrach, H. . J. Freund, U. Martinez, S. Prada, L. Giordano, and G. Pacchioni, “Strain-induced formation of ultrathin mixed-oxide films”, Phys. Rev. B , 83, 245407 (5 p)–245407, 2011.
  18. X. Shao, S. Prada, L. Giordano, G. Pacchioni, N. Nilius, and H. . J. Freund, “Tailoring the shape of metal Au-particles by doping the oxide support”, Angew. Chem. Int. Ed., 50 , 11525–7, 2011.
  19. F. Wang, C. Di Valentin, and G. Pacchioni, “Electronic and structural properties of WO3: A systematic hybrid DFT study”, J. Phys. Chem C, 115, 8345–8353, Apr. 2011.
  20. F. Wang, C. Di Valentin, and G. Pacchioni, “Semiconductor-to-metal transition in WO3-x: Nature of the oxygen vacancy”, Phys. Rev. B (Condensed Matter and Materials Physics), 84, 073103–073103, 2011.
2010 top
  1. C. Di Valentin, “Electronic structure of (Ga1-xZnx)N1-xOx photocatalyst for water splitting by hybrid hartree-fock density functional theory methods”, J. Phys. Chem C, 114, 7054–7062, Apr. 2010.
  2. F. Gallino, G. Pacchioni, and C. Di Valentin, “Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach”, J. Chem. Phys., 133, 144512, Oct. 2010.
  3. J. Goniakowski, L. Giordano, and C. Noguera, “Polarity of ultrathin MgO(111) films deposited on a metal substrate”, Phys. Rev. B, 81, 205404, May 2010.
  4. J.-F. Jerratsch, N. Nilius, D. Topwal, U. Martinez, L. Giordano, G. Pacchioni, and H.-J. Freund, “Stabilizing monomeric iron species in a porous silica/Mo(112) film”, Acs Nano, 4, 863–868, Feb. 2010.
  5. T. Koenig, G. H. Simon, U. Martinez, L. Giordano, G. Pacchioni, M. Heyde, and H.-J. Freund, “Direct measurement of the attractive interaction forces on f-0 color centers on MgO(001) by dynamic force microscopy”, Acs Nano, 4, 2510–2514, May 2010.
  6. U. Martinez, L. Giordano, and G. Pacchioni, “Mechanism of charging of Au atoms and nanoclusters on Li doped SiO2/Mo(112) films”, ChemPhysChem, 11, 412–418, Feb. 2010.
  7. U. Martinez and G. Pacchioni, “Interaction of CO, CO2 and CH4 with mesoporous organosilica: Periodic DFT calculations with dispersion corrections”, Microporous Mesoporous Mater., 129, 62–67, Apr. 2010.
  8. F. Napoli, M. Chiesa, E. Giamello, G. Preda, C. Di Valentin, and G. Pacchioni, “Formation of superoxo species by interaction of O2 with Na atoms deposited on MgO powders: A combined continuous-wave epr (cw-epr), hyperfine sublevel correlation (hyscore) and DFT study”, Chem. Eur. J., 16, 6776–6785, 2010.
  9. F. Napoli, M. Chiesa, E. Giamello, M. Fittipaldi, C. Di Valentin, F. Gallino, and G. Pacchioni, “N2(-) radical anions trapped in bulk polycrystalline MgO”, J. Phys. Chem C, 114, 5187–5192, Mar. 2010.
  10. G. Pacchioni, “Uv and visible photoactivity of titania: Nature of reduced and doped TiO2”, Abstracts of Papers of the American Chemical Society, 240, Aug. 2010.
  11. M. Pesci, F. Gallino, C. Di Valentin, and G. Pacchioni, “Nature of defect states in nitrogen-doped MgO”, J. Phys. Chem C, 114, 1350–1356, Jan. 2010.
  12. A. Roldan, J. Manel Ricart, F. Illas, and G. Pacchioni, “O2 adsorption and dissociation on neutral, positively and negatively charged Au-n (n=5-79) clusters”, Phys. Chem. Chem. Phys., 12 10723–10729, 2010.
  13. A. Roldan, J. Manel Ricart, F. Illas, and G. Pacchioni, “O2 activation by Au5 clusters stabilized on clean and electron-rich MgO stepped surfaces”, J. Phys. Chem C, 114, 16973–16978, Oct. 2010.
  14. S. Sicolo and G. Pacchioni, “A DFT study of PtAu bimetallic clusters adsorbed on MgO/Ag(100) ultrathin films”, Phys. Chem. Chem. Phys., 12, 6352–6356, 2010.
  15. Y.-N. Sun, L. Giordano, J. Goniakowski, M. Lewandowski, Z.-H. Qin, C. Noguera, S. Shaikhutdinov, G. Pacchioni, and H.-J. Freund, “The interplay between structure and co oxidation catalysis on metal- supported ultrathin oxide films”, Angew. Chem. Int. Ed. -international Edition, 49, 4418–4421, 2010.
2009 top
  1. E. Finazzi, C. Di Valentin, G. Pacchioni, “Boron-doped anatase TiO2: pure and hybrid DFT calculations”, J. Phys. Chem. C, 113, 220-228 (2009).
  2. S. Ulrich, N. Nilius, H. J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Modifying the adsorption characteristics of inert silica films by inserting anchoring sites”, Phys. Rev. Lett., 102, 016102/1-4 (2009).
  3. C. Di Valentin, G. Pacchioni, H. Onishi, A. Kudo, “Cr-Sb co-doped TiO2 from first principle calculations”,Chemical Physics Lett., 469, 166-171 (2009).
  4. E. D. L. Rienks, N. Nilius, H. J. Freund, L. Giordano, G. Pacchioni, J. Goniakowski, “Zero-bias conductance anomaly of a FeO-bound Au atom triggered by CO adsorption”,Phys. Rev. B, 79, 075427-1/6 (2009).
  5. G. Pacchioni, “Nanocatalysis - Staying put”, Nature Materials, 8, 167-168 (2009).
  6. E. Finazzi, C. Di Valentin, G. Pacchioni, “Nature of Ti interstitials in reduced bulk anatase and rutile TiO2”, J. Phys. Chem. C, 113, 3382-3385 (2009).
  7. S. Ulrich, N. Nilius, H. J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Realization of an atomic sieve: Silica on Mo(112)”, Surface Science, 603, 1145-1149 (2009).
  8. U. Martinez, G. Pacchioni, F. Illas, “Enhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin films”, J. Chem. Phys., 130, 184711/1-5 (2009).
  9. S. Sicolo, L. Giordano, G. Pacchioni, “CO adsorption on one-, two-, and three-dimensional Au clusters supported on MgO/Ag(001) ultrathin films”, J. Phys. Chem. C, 113, 10256-10263 (2009).
  10. F. Napoli, M. Chiesa, S. Livraghi, E. Giamello, S. Agnoli, G. Granozzi, C. Di Valentin, G. Pacchioni, “The nitrogen photoactive center in N-doped titanium dioxide formed via interaction of N atoms with the solid. Nature and energy levels of the species”,Chemical Physics Lett.,477, 135-138 (2009).
  11. U. Martinez, J.-F. Jerratsch, N. Nilius, L. Giordano, G. Pacchioni, H.-J. Freund, “Modifying the adsorption properties of silica thin films via work function control”, Phys. Rev. Lett., 103, 056801/1-4 (2009).
  12. G. Preda, G. Pacchioni, M. Chiesa, E. Giamello, “The reactivity of CO2 with K atoms adsorbed on MgO powders”, Physical Chemistry Chemical Physics, 11, 8156-8164 (2009).
  13. J. Goniakowki, C. Noguera, L. Giordano, G. Pacchioni, “Adsorption of metal atoms on FeO(111) and MgO(111) monolayers: effects of charge state of adsorbate on rumpling of supported oxide film”, Phys. Rev. B, 80, 125403-1/7 (2009).
  14. S. Sicolo, L. Giordano, G. Pacchioni, “Adsorption of late transition metal atoms on MgO/Mo(100) and MgO/Ag(100) ultrathin films: a comparative DFT study”, J. Phys. Chem. C, 113, 16694-16701 (2009).
  15. U. Martinez, G. Pacchioni, “Interaction of CO, CO2, and CH4 with periodicmesoporous organosilica: DFT calculations with dispersion corrections”, Microporous Mesoporous Materials, in press.
  16. C. Di Valentin, G. Pacchioni, “g-tensor and hyperfine splitting of Cl2-, O2- , N2- defect centers in KCl from DFT calculations”, Modeling and Simulation in Materials Science and Engineering, in press.
  17. C. Di Valentin, G. Pacchioni, A. Selloni, “Reduce and n-type doped TiO2: nature of Ti3+ species”, J. Phys. Chem. C, in press.
  18. U. Martinez, L. Giordano, G. Pacchioni, “Mechanism of charging of Au atoms and nanoclusters on Li doped SiO2/Mo(112) films”, ChemPhysChem, in press.
2008 top
  1. Y. Zhang, L. Giordano, G. Pacchioni, “Gold nanostructures on TiOx/Mo(112) thin films”, J. of Physical Chemistry C, 112, 191-200 (2008).
  2. J. C. Lian, E. Finazzi, C. Di Valentin, T. Risse, H.-J. Gao, G. Pacchioni, H.-J. Freund, “Li atoms deposited on single crystalline MgO(001) surface. A combined experimentasl and theoretical study”, Chemical Physics Lett., 450, 308-311 (2008).
  3. M. Eichelbaum, K. Rademann, A. Hoell, D. M. Tatchev, W. Weigel, R. Stösser, G. Pacchioni, “Photoluminescence of atomic gold and silver particles in soda-lime silicate glasses”, Nanotechnology, 19, 135701-9 (2008).
  4. M. Baron, D. Stacchionla, S. Ulrich, N. Nilius, S. Shaikhutdinov, H. J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Adsorption of Au and Pd atoms on thin SiO2 films: the role of the atomic structure”, J. Phys. Chem. C, 112, 3405-3409 (2008).
  5. L. Giordano, U. Martinez, G. Pacchioni, M. Watkins, A. Shluger, “F and F+ centers on MgO/Ag(100) or MgO/Mo(100) ultrathin films. Are they stable?”, J. Phys. Chem. C, 112, 3857-3865 (2008).
  6. U. Martinez, L. Giordano, G. Pacchioni, “Tuning the work function of ultrathin oxide films on metals by adsorption of alkali atoms”, J. of Chemical Physics, 128, 164707-1/8 (2008).
  7. E. Finazzi, C. Di Valentin, G. Pacchioni, M. Chiesa, E. Giamello, H. Gao, J. Lian, T. Risse, H. J. Freund, “Properties of alkali metal atoms deposited on a MgO surface: a systematic experimental and theoretical study”, Chem. Eur. J.14, 4404-4414 (2008).
  8. G. Pacchioni, “Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements”, J. Chem. Phys., 128, 182505-1/10 (2008).
  9. A. M. Czoska, S. Livraghi, M. Chiesa, E. Giamello, S. Agnoli, G. Granozzi, E. Finazzi, C. Di Valentin, G. Pacchioni, “The nature of defects in Fluorine-doped TiO2”, J. Phys. Chem. C , 112, 8951-8956 (2008).
  10. C. Di Valentin, E. Finazzi, G. Pacchioni, A. Selloni, S. Livraghi, A. M. Czoska, M. C. Paganini, E. Giamello, “Density functional theory and electron paramagnetic resonance study of the effect of N-F codoping of TiO2”, Chemistry of Materials, 20, 3706-3714 (2008).
  11. F. Cinquini, L. Giordano, G. Pacchioni, “Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films”, Theoretical Chemistry Accounts , 120, 575-582 (2008).
  12. V. Simic-Milosevic, M. Heyde, N. Nilius, T. König, H.-P. Rust, M. Sterrer, T. Risse, H.-J. Freund, L. Giordano, G. Pacchioni, “Au dimers on thin MgO(001) films: flat and charged or upright and neutral?”, J. American Chemical Society , 130, 7814-7815 (2008).
  13. G. Pacchioni, S. Sicolo, C. Di Valentin, M. Chiesa, E. Giamello, “A route toward the generation of thermally stable Au cluster anions supported on the MgO surface”, J. American Chemical Society,  130, 8690-8695 (2008).
  14. L. Giordano, G. Pacchioni, J. Goniakowski, N. Nilius, E. D. L. Rienks, H. J. Freund, “Charging of metal adatoms on ultrathin oxide films: Au and Pd on FeO/Pt(111)”, Phys. Rev. Lett., 101, 026102-1/4 (2008).
  15. S. Ulrich, N. Nilius, H.-J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Evidence for a size-selective adsorption mechanism on oxide surfaces: Pd and Au atoms on SiO2/Mo(112)”, ChemPhysChem, 9, 1367-1370 (2008).
  16. S. Sicolo, G. Pacchioni, “Charging and stabilization of Pd atoms and clusters on an electron-rich MgO surface”, Surface Science, 602, 2801-2807 (2008).
  17. P. S. Bagus, G. Pacchioni, “On the origin of bonding and vibrational frequency shifts for CO adsorbed on neutral, cationic and anionic gold clusters”, J. of Physics: Conference Series, 117, 012003-1/10 (2008).
  18. H. J. Freund, G. Pacchioni, “Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts”, Chemical Society Reviews, 37, 2224-2242 (2008).
  19. E. Finazzi, C. Di Valentin, G. Pacchioni, A. Selloni, “Execss electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U and hybrid DFT calculations”, J. Chem. Phys., 129, 154113/1-9 (2008).
  20. S. Prada, U. Martinez, G. Pacchioni, “Work function changes induced by deposition of ultrathin dielectric films on metals: a theoretical analysis”, Phys. Rev. B, 78, 235423-1/8 (2008).
  21. G. Preda, G. Pacchioni, M. Chiesa, E. Giamello, “Formation of CO2- radical anions from CO2 adsorption on an electron-rich MgO surface: a combined ab initio and pulse EPR study”, J. Phys. Chem. C, 112, 19568-19576 (2008).
  22. V. Simic-Milosevic, M. Heyde, X. Lin, T. König, H.-P. Rust, M. Sterrer, T. Risse, N. Nilius, H.-J. Freund, L. Giordano, G. Pacchioni, “Charge-induced formation of linear Au clusters on thin MgO films”, Phys. Rev. B, 78, 235429 (2008).
2007 top
  1. J. Goniakowski, C. Noguera, L. Giordano; “ Prediction of Uncompensated Polarity in Ultrathin Films ”Phys. Rev. Letter98, 205701 (2007).
  2. Di Valentin C., Diebold U., Selloni A. GUEST EDITORS of the Special Issue: Doping and functionalization of photoactive semiconducting metal oxides. Preface Chem. Phys., 339, vii-viii (2007).
  3. Di Valentin C.; “Scanning Tunneling Microscopy Image Simulation of the Rutile (110) TiO2 Surface With Hybrid Functionals and the Localized Basis Set Approach.” J. Chem. Phys., 127, 154705 (2007).
  4. L. Giordano, D. Ricci, G. Pacchioni, P. Ugliengo, “Comment on The structure of monolayer SiO2 on Mo(112): a 2-D [Si-O-Si] network or isolated [SiO4] units”, Surf. Sci., 601, 588-590 (2007).
  5. L. Giordano, P. Sushko, G. Pacchioni, A. Shluger, “Optical and EPR properties of point defects at crytsalline silica surface: ab initio embedded cluster calculations”, Phys. Rev. B, 75, 024109-9 (2007).
  6. M. Sterrer, T. Risse, U. Martinez Pozzoni, L. Giordano, M. Heyde, H.-P. Rust, G. Pacchioni, H.-J. Freund, “Control of the charge state of metal atoms on thin MgO films”, Phys. Rev. Lett., 98, 096107-4 (2007).
  7. F. Illas, G. Pacchioni, “Post Hartree-Fock and density functional theory formalisms”, in: Synthesis, Properties and Applications of Oxide Nanomaterials (J.A. Rodriguez and M. Fernández-García, Eds), John Wiley and Sons, 2007, p. 185-216.
  8. S. Sicolo, C. Di Valentin, G. Pacchioni, “Formation of cationic gold clusters on the MgO surface from Au(CH3)2(acac) organometallic precursors: a theoretical analysis”, J. Phys. Chem. C, 111, 5154-5161 (2007).
  9. F. Cinquini, C. Di Valentin, E. Finazzi, L. Giordano, G. Pacchioni, “Theory of oxides surfaces, interfaces, and supported nano-clusters”, Theoretical Chemistry Accounts, 117, 827-845 (2007).
  10. Y. Zhang, L. Giordano, G. Pacchioni, “Structure, composition, and electronic properties of TiOx/Mo(112) thin films”, J. Phys. Chem. C , 111, 7437-7445 (2007).
  11. E. Finazzi, C. Di Valentin, A. Selloni, G. Pacchioni, “First principles study of nitrogen doping at the anatase TiO2(101) surface”, J. Phys. Chem. C, 111, 9275-9282 (2007).
  12. E. D. L. Rienks, N. Nilius, L. Giordano, J. Goniakovski, G. Pacchioni, M. P. Felicissimo, T. Risse, H.-P. Rust, H. J. Freund, “Local zero-bias anomaly in tunneling spectra of a transition-metal oxide thin film”, Phys. Rev. B, 75, 205443-5 (2007).
  13. S. Sicolo, G. Palma, C. Di Valentin, G. Pacchioni, “Structure and ESR properties of self-trapped holes in pure silica from first principles DFT calculations”, Phys. Rev. B, 76, 075121-10 (2007).
  14. Y. Zhang, L. Giordano, G. Pacchioni, A. Vittadini, F. Sedona, P. Finetti, G. Granozzi, “The structure of a stoichiometric TiO2 nanophase on Pt(111)”, Surf. Sci., 601, 3488-3496 (2007).
  15. F. Napoli, M. Chiesa, E. Giamello, E. Finazzi, C. Di Valentin, G. Pacchioni, “Partially hydroxylated polycrystalline ionic oxides: a new route towards electron rich surfaces”, J. Am. Chem. Soc., 129, 10575-10581 (2007).
  16. L. Giordano, P. Sushko, G. Pacchioni, A. Shluger, “Electron trapping at point defects on hydroxylated silica surfaces”, Phys. Rev. Lett., 99, 136801/1-4 (2007).
  17. C. Di Valentin, E. Finazzi, G. Pacchioni, A. Selloni, S. Livraghi, M. C. Paganini, E. Giamello, “N-doped TiO2: theory and experiment”, Chemical Physics, 339, 44-56 (2007).
  18. L. Giordano, U. Martinez, S. Sicolo , G. Pacchioni, “Observable consequences of formation of Au anions from deposition of Au atoms on ultra-thin oxide films”, J. Chem. Phys., 127, 144713/1-9 (2007).
  19. L. Giordano, G. Pacchioni, J. Goniakovski, N. Nilius, E. D. L. Rienks, H. J. Freund, “The interplay between structural, magnetic, and electronic properties in a FeO/Pt(111) ultra-thin film”, Phys. Rev. B, 76, 075416/1-11 (2007).
  20. M. Sterrer, T. Risse, L. Giordano, M. Heyde, N. Nilius, H.-P. Rust, G. Pacchioni, H.-J- Freund, “Pd monomers, dimers, and trimers on the MgO(001) surface viewed individually”, Angew. Chem. Int. Ed.Int. Ed., 46, 8703-8706 (2007).
  21. A. M. Ferrari, C. Pisani, F. Cinquini, L. Giordano, G. Pacchioni, “Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional DFT calculations”, J. Chem. Phys., 127, 174711-8 (2007).
2006 top
  1. J. A. Venables, L. Giordano, J. H. Harding; “Nucleation and growth on defect sites: experiment-theory comparison for Pd/MgO(001)” J. Phys. Cond. Matter, 18, 411 (2006).
  2. Pietrucci F., Bernasconi C., Di Valentin C., Mauri F., Pickard C. J.; “EPR g-tensor of paramagnetic centers in -stabilized zirconia from first-principle calculations.”Phys. Rev. B, 73, 134112 (2006).
  3. Dulub O., Di Valentin C., Selloni A., Diebold U.; “Structure, defects, and impurities at the rutile TiO2(011)-(2x1) surface: a scanning tunneling microscopy study.” Surf. Sci., 600, 4407 (2006).
  4. M. Sterrer, M. Heyde, M. Novicki, N. Nilius, T. Risse, H.-P. Rust, G. Pacchioni, H.-J. Freund, “Identification of color centers on MgO(001) thin films with Scanning Tunneling Microscopy”, J. Phys. Chem. B, 110,  46-49 (2006).
  5. L. Giordano, A. Del Vitto, G. Pacchioni, “Au and Pd atoms adsorbed on pure and Ti-doped SiO2/Mo(112) films”, J. Chem. Phys., 124, 034701-7 (2006).
  6. L. Giordano, F. Cinquini, G. Pacchioni, “Tuning surface metal work function by deposition of ultra-thin oxide films”, Phys. Rev. B, 73, 045414-6 (2006).
  7. A. Scagnelli, C. Di Valentin, G. Pacchioni, “Catalytic dissociation of N2O on pure and Ni-doped MgO surfaces”, Surf. Sci., 600, 386-394 (2006).
  8. C. Di Valentin, K. Neyman, T. Risse, M. Sterrer, E. Fischbach, H.-J. Freund, V. A. Nazluzov, G. Pacchioni, and N. Rösch, “Density functional model cluster studies of EPR g tensors of Fs+ centers on the surface of MgO”, J. Chem. Phys., 124, 044708-1/7 (2006).
  9. C. Di Valentin, R. Ferullo, R. Binda, G. Pacchioni, “Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces”, Surf. Sci., 600, 1147-1154 (2006).
  10. M. Chiesa, M. C. Paganini, E. Giamello, C. Di Valentin, G. Pacchioni, “Electron traps on oxide surfaces: (H+)(e-) pairs stabilized on the surface of 17O enriched CaO”, ChemPhysChem, 7, 728-734 (2006).
  11. M. Sterrer, M. Yulikov, E. Fishbach, M. Heyde, H.-P. Rust, G. Pacchioni, T. Risse, H.-J. Freund, “Interaction of gold clusters with color centers on MgO(100) films”, Angew. Chem. Int. Ed.Int. Ed., 45, 2630-2632 (2006).
  12. M. Sterrer, M. Yulikov, T. Risse, H.-J. Freund, J. Carrasco, F. Illas, C. Di Valentin, L. Giordano, G. Pacchioni, “When the reporter induces the effect: unusual IR spectra of CO on Au1/MgO(100)/Mo(100)”, Angew. Chem. Int. Ed., 45, 2633-2635 (2006).
  13. M. Yulikov, M. Sterrer, M. Heyde, H.-P. Rust, T. Risse, H. J. Freund, G. Pacchioni, A. Scagnelli, “Binding of single gold atoms on thin MgO(001) films”, Phys. Rev. Lett., 96, 146804-4 (2006).
  14. C. Di Valentin, G. Pacchioni, M. Bernasconi, “Ab initio molecular dynamics simulation of NO reactivity on the CaO(001) surface”, J. of Physical Chemistry B, 110, 8357-8362 (2006).
  15. L. Giordano, J. Carrasco, C. Di Valentin, F. Illas, G. Pacchioni, “Vibrational and electron paramagnetic resonance properties of free and MgO supported AuCO complexes”, J. Chem. Phys., 124, 174709-1/8 (2006).
  16. C. Di Valentin, A. Scagnelli, G. Pacchioni, T. Risse, H.-J. Freund, “EPR properties of Au atoms adsorbed on various sites of the MgO(100) surface from relativistic DFT calculations”, Surf. Sci., 600, 2434-2442 (2006).
  17. D. Ricci, A. Bongiorno, G. Pacchioni, U. Landman, “Bonding trends and dimensionality crossover of gold nanoclusters on metal-supported MgO thin films”, Phys. Rev. Lett., 97, 036106-4 (2006).
  18. L. Giordano, G. Pacchioni, “Charge transfers at metal/oxide interfaces: a DFT study of formation of Kd+ and Aud- species on MgO/Ag(100) ultra-thin films from deposition of neutral atoms”, Phys. Chem. Chem. Phys., 8, 3335-3341 (2006).
  19. U. Martinez, L. Giordano, G. Pacchioni, “Nature of point defects on SiO2/Mo(112) thin films and their interaction with Au atoms”J. Phys. Chem. B , 110, 17015-17023 (2006).
  20. M. Fanciulli, E. Bonera, S. Nokhrin, G. Pacchioni, “Phosphorous-oxygen hole centers in  phosphosilicate glasse films”, Phys. Rev. B, 74, 134102-10 (2006).
  21. F. Cinquini, L. Giordano, G. Pacchioni, A. M. Ferrari, C. Pisani, C. Roetti, “Electronic structure of NiO/Ag(100) thin films from DFT+U and hybrid functional DFT approaches”, Phys. Rev. B, 74, 165403-8 (2006).
  22. C. Di Valentin, G. Pacchioni, A. Selloni, “Electronic structure of defect states in hydroxylated and reduced rutile TiO2 (110) surfaces”, Phys. Rev. Lett., 97, 166803-4 (2006).
  23. G. Pacchioni, “Theory of metal clusters on the MgO surface: the role of point defects”, in: Nanocatalysis, U. Heiz and U. Landman (Eds.), Springer, Berlin, 2006, p. 193-244.
  24. M. Chiesa, M. C. Paganini, E. Giamello, D. M. Murphy, C. Di Valentin, G. Pacchioni, “Excess electrons stabilized on ionic oxide surfaces”, Acc. Chem. Res., 39, 861-867 (2006).
  25. S. Livraghi, M. C. Paganini, E. Giamello, A. Selloni, C. Di Valentin, G. Pacchioni, “Origin of photo-activity of nitrogen-doped titanium-dioxide under visibile light”, J. Am. Chem. Soc., 128, 15666-15671 (2006).
2005 top
  1. Di Valentin C., Tilocca A., Selloni A., Beck T. J., Klust A., Batzill M., Losovyj Y., Diebold U.; “Adsorption of water on reconstructed rutile TiO2(011)-(2x1): Ti=O double bonds and surface reactivity” Journal of the American Chemical Society, 127, 9895 (2005).
  2. Beck T. J., Klust A., Batzill M., Diebold U., Di Valentin C., Tilocca A., Selloni A.; “Mixed dissociated/molecular monolayer of water on the TiO2(011)-(2x1) surface.” Surf. Sci., 591, L267(2005).
  3. Tilocca A., Di Valentin C., Selloni A.; “O2 interaction and reactivity on a model hydroxylated rutile (110) surface. ”Journal of Physical Chemistry B, 109, 20963 (2005).
  4. L. Giordano, C. Di Valentin, G. Pacchioni, J. Goniakowski, “Formation of Pd dimers at regular and defect sites of the MgO(100) surface: cluster model calculations”, Chemical Physics, 309, 41-47 (2005).
  5. A. Del Vitto, L. Giordano, G. Pacchioni, N. Rösch, “CO adsorption on Ni4 and Ni8 clusters deposited on regular and defect sites of the MgO(001) surface”, Surf. Sci., 575, 103-114 (2005).
  6. L. Giordano, G. Pacchioni, “Pd nanoclusters at the MgO(100) surface”, Surface Science, 575, 197-209 (2005).
  7. C. Di Valentin, A. Scagnelli, G. Pacchioni, “Theory of nanoscale atomic lithography. An ab initio study of the interaction of cold Cs atoms with orgathiols self-assembled monolayers on Au(111)”, J. Phys. Chem. B, 109, 1815-1821 (2005).
  8. M. Chiesa, E. Giamello, C. Di Valentin, G. Pacchioni, “The 17O hyperfine structure of trapped holes photo generated at the surface of polycrystalline MgO”, Chemical Physics Lett., 403, 124-128 (2005).
  9. K. Judai, A. Wörz, S. Abbet, U. Heiz, A. Del Vitto, L. Giordano, G. Pacchioni, “Acetylene trimerization on Ag, Pd, and Rh atoms deposited on MgO thin films”, PCCP - Physical Chemistry Chemical Physics, 7, 955-962 (2005).
  10. A. Del Vitto, L. Giordano, G. Pacchioni, U. Heiz, “Cluster and periodic DFT calculations of MgO/Pd(CO) and MgO/Pd(CO)2 surface complexes”, J. of Physical Chemistry B, 109, 3416-3422 (2005).
  11. M. Chiesa, M. C. Paganini, G. Spoto, E. Giamello, C. Di Valentin, A. Del Vitto, G. Pacchioni, “Single electrons trapped at the surface of polycrystalline MgO: assignement of main trapping sites”, J. Phys. Chem. B, 109, 7314-7322 (2005).
  12. A. Del Vitto, G. Pacchioni, F. Delbecq, P. Sautet, “Au atoms and dimers on the MgO(100) surface: a DFT study”, J. of Physical Chemistry B, 109, 8040-8048 (2005).
  13. C. Di Valentin, G. Pacchioni, A. Selloni, S. Livraghi, E. Giamello, “Characterization of paramagnetic species in N-doped TiO2 powders by EPR spectroscopy and DFT calculations”, J. Phys. Chem. B, 109, 11414-11419 (2005).
  14. L. Giordano, D. Ricci, G. Pacchioni, P. Ugliengo, “Structure and vibrational spectra of crystalline SiO2 ultra-thin films on Mo(112)”, Surface Science, 584, 225-236 (2005).
  15. G. Pacchioni, L. Giordano, M. Baistrocchi, “Charging of metal atoms on ultra-thin MgO/Mo(100) films”, Phys. Rev. Lett., 94, 226104-4 (2005).
  16. J.-M. Antonietti, M. Michalski, U. Heiz, H. Jones, K. H. Lim. N. Rösch, A. Del Vitto, G. Pacchioni, “Optical spectrum of gold atoms deposited on SiO2 from Cavity Ringdown Spectroscopy”, Phys. Rev. Lett., 94, 213402 (2005).
  17. L. Giordano, M. Baistrocchi, G. Pacchioni, “Bonding of Pd, Ag, and Au atoms on MgO(100) surfaces and MgO/Mo(100) ultra-thin films. A comparative DFT study”, Phys. Rev. B, 72, 115403-11 (2005).
  18. C. Di Valentin, E. Finazzi , G. Pacchioni, “Reactivity of low-coordinated MgO anions towards CO: a DFT study of (CnOn+1)2- polymeric species”, Surf. Sci. , 591, 70-89 (2005).
  19. T. Bredow, G. Pacchioni, “NO adsorption on the stoichiometric and reduced SnO2 (110) surface”, Theoretical Chemistry Accounts, 114, 52-59 (2005).
  20. A. S. Wörz, U. Heiz, F. Cinquini, G. Pacchioni, “Charging of Au atoms on TiO2 thin films from CO vibrational spectroscopy and DFT calculations”, J. of Physical Chemistry B, 109, 18418-18426 (2005).
  21. A. Del Vitto, G. Pacchioni, K. H. Lim. N. Rösch, J.-M. Antonietti, M. Michalski, U. Heiz, H. Jones, “Gold atoms and dimers on amorphous SiO2: calculation of optical properties and Cavity Ring Down Spectroscopy”, J. of Physical Chemistry B, 109, 19876-19884 (2005).
  22. M. Chiesa, E. Giamello, C. Di Valentin, G. Pacchioni, Z. Sojka, S. Van Doorsiaer, “The nature of the chemical bond between metal atoms and oxide surfaces: new evidences from spin density studies of K atoms on alkaline earth oxides”, J. Am. Chem. Soc., 127, 16935-16944 (2005).
  23. C. Di Valentin, G. Pacchioni, A. Selloni, “Theory of carbon-doping of titanium dioxide”, Chemistry of Materials, 17, 6656-6665 (2005).