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Gianfranco Pacchioni

Full professor

Via Roberto Cozzi, 55
tel.: 02.6448.5219

e-mail: gianfranco.pacchioni@unimib.it
web page: http://www.mater.unimib.it/utenti/pacchioni

Curriculum Vitae

Gianfranco Pacchioni is Vice-Rector for Research Center at the University of Milano Bicocca. He received the degree in Chemistry at the University of Milano (1978) and the Ph.D. in Physical Chemistry at the Freie Universität of Berlin (1984). He has been working at the IBM Almaden Research Center in California (1987) and at the Technical University of Munich (1993). He received various awards including the Nasini Medal of the Italian Chemical Society (1994), the National Price “Federchimica” (1996), the Alexander von Humbold Award (2005). He is Fellow of the European Academy of Sciences (2009) and of the Academia Europaea (2012). He has been Chairman of the COST Action “Inorganic oxide surfaces and interfaces”, of the Panel PE5 of the European Research Council for the Advanced Grants, of the Theoretical and Computational Chemistry Division of the Italian Chemical Society (2011-2013). His main interests are the electronic structure and the theoretical description of oxides (bulk, surface, thin films), of supported metal clusters and their role in surface chemistry, catalysis, photocatalysis and energy production.  Gianfranco Pacchioni is author of more than 400 papers with about 15000 citations (h-index: 67) and has given about 300 invited talks at international conferences and research institutions.

Teaching

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Research

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Main Publications

1)  G. Pacchioni, L. Giordano, M. Baistrocchi, “Charging of metal atoms on ultra-thin MgO/Mo(100) films”, Physical Review Letters, 94, 226104-4 (2005).

 

2)  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”, Physical Review Letters, 94, 213402 (2005).

 

3)  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”, Physical Review B, 72, 115403-11 (2005).

 

4)  C. Di Valentin, E. Finazzi, G. Pacchioni, “Reactivity of low-coordinated MgO anions towards CO: a DFT study of (CnOn+1)2- polymeric species”, Surface Science, 591, 70-89 (2005).

 

5)  T. Bredow, G. Pacchioni, “NO adsorption on the stoichiometric and reduced SnO2 (110) surface”, Theoretical Chemistry Accounts, 114, 52-59 (2005).

 

6)  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).

 

7)  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).

 

8)  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. of American Chemical Society, 127, 16935-16944 (2005).

 

9)  C. Di Valentin, G. Pacchioni, A. Selloni, “Theory of carbon-doping of titanium dioxide”, Chemistry of Materials, 17, 6656-6665 (2005).

 

10)  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. of Physical Chemistry B, 110,  46-49 (2006).

 

11)  L. Giordano, A. Del Vitto, G. Pacchioni, “Au and Pd atoms adsorbed on pure and Ti-doped SiO2/Mo(112) films”, J. of Chemical Physics, 124, 034701-7 (2006).

 

12)  L. Giordano, F. Cinquini, G. Pacchioni, “Tuning surface metal work function by deposition of ultra-thin oxide films”, Physical Review B, 73, 045414-6 (2005).

 

13)  A. Scagnelli, C. Di Valentin, G. Pacchioni, “Catalytic dissociation of N2O on pure and Ni-doped MgO surfaces”, Surface Science, 600, 386-394 (2006).

 

14)  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. of Chemical Physics, 124, 044708-1/7 (2006).

 

15)  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”, Surface Science, 600, 1147-1154 (2006).

 

16)  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).

 

17)  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”, Angewandte Chemie Int. Ed., 45, 2630-2632 (2006).

 

18)  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)”, Angewandte Chemie Int. Ed., 45, 2633-2635 (2006).

 

19)  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”, Physical Review Letters, 96, 146804-4 (2006).

 

20)  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).

 

21)  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. of Chemical Physics, 124, 174709-1/8 (2006).

 

22)  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”, Surface Science, 600, 2434-2442 (2006).

 

23)  D. Ricci, A. Bongiorno, G. Pacchioni, U. Landman, “Bonding trends and dimensionality crossover of gold nanoclusters on metal-supported MgO thin films”, Physical Review Letters, 97, 036106-4 (2006).

 

24)  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”, Physical Chemistry Chemical Physics, 8, 3335-3341 (2006).

 

25)  U. Martinez, L. Giordano, G. Pacchioni, “Nature of point defects on SiO2/Mo(112) thin films and their interaction with Au atoms” J. of Physical Chemistry B, 110, 17015-17023 (2006).

 

26)  M. Fanciulli, E. Bonera, S. Nokhrin, G. Pacchioni, “Phosphorous-oxygen hole centers in  phosphosilicate glasse films”, Physycal Review B, 74, 134102-10 (2006).

 

27)  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”, Physical Review B, 74, 165403-8 (2006).

 

28)  C. Di Valentin, G. Pacchioni, A. Selloni, “Electronic structure of defect states in hydroxylated and reduced rutile TiO2 (110) surfaces”, Physical Review Letters, 97, 166803-4 (2006).

 

29)  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.

 

30)  M. Chiesa, M. C. Paganini, E. Giamello, D. M. Murphy, C. Di Valentin, G. Pacchioni, “Excess electrons stabilized on ionic oxide surfaces”, Accounts of Chemical Research, 39, 861-867 (2006).

 

31)  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. American Chemical Society, 128, 15666-15671 (2006).

 

32)  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”, Surface Science, 601, 588-590 (2007)

 

33)  L. Giordano, P. Sushko, G. Pacchioni, A. Shluger, “Optical and EPR properties of point defects at crytsalline silica surface: ab initio embedded cluster calculations”, Physical Review B, 75, 024109-9 (2007).

 

34)  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”, Physical Review Letters, 98, 096107-4 (2007).

 

35)  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.

 

36)  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. of Physical Chemistry C, 111, 5154-5161 (2007).

 

37)  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).

 

38)  Y. Zhang, L. Giordano, G. Pacchioni, “Structure, composition, and electronic properties of TiOx/Mo(112) thin films”, J. of Physical Chemistry C, 111, 7437-7445 (2007).

 

39)  E. Finazzi, C. Di Valentin, A. Selloni, G. Pacchioni, “First principles study of nitrogen doping at the anatase TiO2(101) surface”, J. of Physical Chemistry C, 111, 9275-9282 (2007).

 

40)  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”, Physical Review B, 75, 205443-5 (2007).

 

41)  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”, Physical Review B, 76, 075121-10 (2007).

 

42)  Y. Zhang, L. Giordano, G. Pacchioni, A. Vittadini, F. Sedona, P. Finetti, G. Granozzi, “The structure of a stoichiometric TiO2 nanophase on Pt(111)”, Surface Science, 601, 3488-3496 (2007).

 

43)  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. of American Chemical Society, 129, 10575-10581 (2007)

 

44)  L. Giordano, P. Sushko, G. Pacchioni, A. Shluger, “Electron trapping at point defects on hydroxylated silica surfaces”, Physical Review Letters, 99, 136801/1-4 (2007).

 

45)  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).

 

46)  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. of Chemical Physics, 127, 144713/1-9 (2007).

 

47)  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”, Physical Review B, 76, 075416/1-11 (2007).

 

48)  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”, Angewandte Chemie Int. Ed., 46, 8703-8706 (2007).

 

49)  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. of Chemical Physics, 127, 174711-8 (2007).

 

50)  Y. Zhang, L. Giordano, G. Pacchioni, “Gold nanostructures on TiOx/Mo(112) thin films”, J. of Physical Chemistry C, 112, 191-200 (2008).

 

51)  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 Letters, 450, 308-311 (2008).

 

52)  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).

 

53)  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. of Physical Chemistry C, 112, 3405-3409 (2008).

 

54)  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. of Physical Chemistry C, 112, 3857-3865 (2008).

 

55)  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).

 

56)  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”, Chemistry a European Journal14, 4404-4414 (2008).

 

57)  G. Pacchioni, “Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements”, J. of Chemical Physics, 128, 182505-1/10 (2008).

 

58)  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. of Physical Chemistry C, 112, 8951-8956 (2008).

 

59)  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).

 

60)  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).

 

61)  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).

 

62)  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).

 

63)  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)”, Physical Review Letters, 101, 026102-1/4 (2008).

 

64)  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).

 

65)  S. Sicolo, G. Pacchioni, “Charging and stabilization of Pd atoms and clusters on an electron-rich MgO surface”, Surface Science, 602, 2801-2807 (2008).

 

66)  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).

 

67)  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).

 

68)  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. of Chemical Physics, 129, 154113/1-9 (2008).

 

69)  S. Prada, U. Martinez, G. Pacchioni, “Work function changes induced by deposition of ultrathin dielectric films on metals: a theoretical analysis”, Physical Review B, 78, 235423-1/8 (2008).

 

70)  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. of Physical Chemistry C, 112, 19568-19576 (2008).

 

71)  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”, Physical Review B, 78, 235429 (2008).

 

72)  E. Finazzi, C. Di Valentin, G. Pacchioni, “Boron-doped anatase TiO2: pure and hybrid DFT calculations”, J. of Physical Chemistry C, 113, 220-228 (2009).

 

73)  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”, Physical Review Letters, 102, 016102/1-4 (2009).

 

74)  C. Di Valentin, G. Pacchioni, H. Onishi, A. Kudo, “Cr-Sb co-doped TiO2 from first principle calculations”, Chemical Physics Letters, 469, 166-171 (2009).

 

75)  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”, Physical Review B, 79, 075427-1/6 (2009).

 

76)  G. Pacchioni, “Nanocatalysis – Staying put”, Nature Materials, 8, 167-168 (2009).

 

77)  E. Finazzi, C. Di Valentin, G. Pacchioni, “Nature of Ti interstitials in reduced bulk anatase and rutile TiO2”, J. of Physical Chemistry C, 113, 3382-3385 (2009).

 

78)  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).

 

79)  U. Martinez, G. Pacchioni, F. Illas, “Enhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin films”, J. of Chemical Physics, 130, 184711/1-5 (2009).

 

80)  S. Sicolo, L. Giordano, G. Pacchioni, “CO adsorption on one-, two-, and three-dimensional Au clusters supported on MgO/Ag(001) ultrathin films”, J. of Physical Chemistry C, 113, 10256-10263 (2009).

 

81)  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 Letters,  477, 135-138 (2009).

 

82)  U. Martinez, J.-F. Jerratsch, N. Nilius, L. Giordano, G. Pacchioni, H.-J. Freund, “Tailoring the interaction strength between gold particles and silica thin films via work function control”, Physical Review Letters, 103, 056801/1-4 (2009).

 

83)  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).

 

84)  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”, Physical Review B, 80, 125403-1/7 (2009).

 

85)  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. of Physical Chemistry C, 113, 16694-16701 (2009).

 

86)  P. Torelli, L. Giordano, S. Benedetti, P. Luches, E. Annese, S. Valeri, G. Pacchioni, “X-ray photoemission study of the charge state of Au nanoparticles on thin MgO/Fe(001) films”, J. of Physical Chemistry C, 113, 19957-19965 (2009).

 

87)  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, 17, 084005/1-10 (2009).

 

88)  C. Di Valentin, G. Pacchioni, A. Selloni, “Reduced and n-type doped TiO2: nature of Ti3+ species” (feature article), J. of Physical Chemistry C, 113, 20543-20552 (2009).

 

89)  J.-F. Jerratsch, N. Nilius, H.-J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Lithium incorporation into a silica thin film: scanning tunneling microscopy and density functional theory”, Physical Review B, 80, 245423 (2009).

 

90)  T. König, G. H. Simon, H. P. Rust, G. Pacchioni, M. Heyde, H. J. Freund, “Measuring the charge state of point defects on MgO/Ag(001”, J. of American Chemical Society, 131, 17454-17545 (2009).

 

91)  U. Martinez, G. Pacchioni, “Interaction of CO, CO2, and CH4 with mesoporous organosilica: periodic DFT calculations with dispersion corrections”, Microporous & Mesoporous Materials, 129, 62-67 (2010).

 

92)  F. Gallino, C. Di Valentin, G. Pacchioni, M. Chiesa, E. Giamello, “Nitrogen doped polycrystalline ZnO. A combined Pulse EPR and DFT study”, J. of Material Chemistry, 20, 689-697 (2010).

 

93)  M. Pesci, F. Gallino, C. Di Valentin, G. Pacchioni, “Nature of defect states in Nitrogen-doped MgO”, J. of Physical Chemistry C, 114, 1350-1356 (2010).

 

94)  U. Martinez, L. Giordano, G. Pacchioni, “Mechanism of charging of Au atoms and nanoclusters on Li doped SiO2/Mo(112) films”, ChemPhysChem, 11, 412-418 (2010).

 

95)  J.-F- Jerratsch, N. Nilius, D. Topwal, U. Martinez, L. Giordano, G. Pacchioni, H. J. Freund, “Stabilizing monomeric iron species in a porous silica/Mo(112) film”, ACS Nano, 4, 863-868 (2010).

 

96)  F. Napoli, M. Chiesa, E. Giamello, M. Fittipaldi, C. Di Valentin, F. Gallino, G. Pacchioni, “N2- radical anions trapped in bulk polycrystalline MgO”, J. of Physical Chemistry C, 114, 5187-5192 (2010).

 

97)  T. König, G. H. Simon, U. Martinez, L. Giordano, G. Pacchioni, M. Heyde, H.-J. Freund, “Direct measurement of the attractive interaction forces on F0 color centers on MgO(001) by dynamic force microscopy”, ACS Nano, 4, 2510-2514 (2010).

 

98)  S. Sicolo, G. Pacchioni, “A DFT study of PtAu bimetallic clusters adsorbed on MgO/Ag(100) ultrathin films”, Physical Chemistry Chemical Physics, 12, 6352-6356 (2010).

 

99)  Y. N. Sun, L. Giordano, J. Goniakowski, M. Lewandowski, Z. H. Qin, C. Noguera, S. Shaikhutdinov, G. Pacchioni, H. J. Freund, “The interplay between structure and CO oxidation catalysis on metal supported ultrathin oxide films”, Angewandte Chemie Int. Ed., 49, 4418-4421 (2010).

 

100)  F. Napoli, M. Chiesa, E. Giamello, G. Preda, C. Di Valentin, 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”, Chemistry a European J., 16, 6776-6785 (2010).

 

101)  A. Roldan, J. M. Ricart, F. Illas, G. Pacchioni, “O2 adsorption and dissociation on neutral, positively and negatively charged Aun (n = 5-79) clusters”, Physical Chemistry Chemical Physics, 12, 10723-10729 (2010).

 

102)  A. Roldan, J. M. Ricart, F. Illas, G. Pacchioni, “O2 activation by Au5 clusters stabilized on clean and electron-rich MgO stepped surfaces”, J. of Physical Chemistry C,  114, 16973-16978 (2010).

 

103)  F. Gallino, G. Pacchioni, C. Di Valentin, “Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach”,  J. of Chemical Physics, 133, 144512/1-10 (2010).

 

104)  L. Giordano, M. Lewandowski, I. Groot, Y.-N. Sun, J. Goniakowski, C. Noguera, S. Shaikhutdinov, G. Pacchioni, H. J. Freund “Oxygen induced transformations of a FeO(111) film on Pt(111): a combined DFT and STM study”, J. of Physical Chemistry C, 114, 21504-21509 (2010).

 

105)  A. Czoska, S. Livraghi, M. C. Paganini, E. Giamello, C. Di Valentin, G. Pacchioni, “The nitrogen-boron paramagnetic center in visible light sensitized N-B co-doped TiO2. Experimental and theoretical character-rization”, Physical Chemistry Chemical Physics, 13, 136-143 (2011).

 

106)  C. Di Valentin, G. Palma, G. Pacchioni, “Ab initio study of transition levels in silicon nitride”, J. of Physical Chemistry C, 115, 561-569 (2011).

 

107)  A. Gonchar, T. Risse, H.-J. Freund, L. Giordano, C. Di Valentin, G. Pacchioni, “Activation of oxygen on MgO: O2- formation on thin, metal supported MgO(001) films”, Angewandte Chemie Int. Ed., 50, 2635-2638 (2011).

 

108)  S. Maurelli, S. Livraghi, M. Chiesa, E. Giamello, S. Van Doorslaer, C. Di Valentin, G. Pacchioni, “Hydration Structure of the Ti(III) Cation as Revealed by Pulse EPR and DFT Studies. New insights into a textbook case”, Inorganic Chemistry, 50, 2385-2394  (2011).

 

109)  G. Preda, A. Migani, K. M. Neyman, S. T. Bromley, F. Illas, G. Pacchioni, “Formation of superoxide anions on ceria nanoparticles by interaction of molecular oxygen with Ce3+ sites”, J. of Physical Chemistry C115, 5817-5822 (2011).

 

110)  Y. Lei, M. Lewandowski, Y. N. Sun, Y. Fujimori, Y. Martynova, I. M. N. Groot, R. Meyer, L. Giordano, G. Pacchioni, J. Goniakowski, C. Noguera, S. Shaikhutdinov, H. J. Freund, “CO+NO versus CO+O2 reaction on monolayer FeO(111) films on Pt(111)”, ChemCatChem, 3, 671-674 (2011).

 

111)  M. M. Islam, M. Calatayud, G. Pacchioni, “Hydrogen adsorption and diffusion on the anatase TiO2(101) surface: a first-principles investigation”, J. of Physical Chemistry C115, 6809-6814 (2011).

 

112)  F. Wang, C. Di Valentin, G. Pacchioni, “Electronic and structural properties of WO3: a systematic hybrid DFT study”, J. of Physical Chemistry C115, 8345-8353 (2011).

 

113)  M. A. Brown, F. Ringleb, Y. Fujimori, M. Sterrer, H. J. Freund, G. Preda, G. Pacchioni, “Initial formation of positively charged gold on MgO(001) thin films: identification by experiment and structural assignment by theory”, J. of Physical Chemistry C, 115, 10114-10124 (2011).

 

114)  S. Prada, M. Rosa, L. Giordano, C. Di Valentin, G. Pacchioni, “Density Functional Theory study of TiO2/Ag interfaces and their role in memristor devices”, Physical Review B, 83, 245314/1-9 (2011).

 

115)  X. Shao, N. Nilius, P. Myrach, H.-J. Freund, U. Martinez, S. Prada, L. Giordano, G. Pacchioni, “Strain-induced formation of ultrathin mixed-oxide films”, Physical Review B, 83, 245407/1-5 (2011).

 

116)  F. Yang, C. Di Valentin, G. Pacchioni, “Semiconductor-to-metal transition in WO3-x: Nature of oxygen vacancy”, Physical Review B, 84, 073103/1-5 (2011).

 

117)  F. Gallino, C. Di Valentin, G. Pacchioni, “Band gap engineering of bulk ZrO2 by Ti doping”, Physical Chemistry Chemical Physics, 13, 17667-17675 (2011).

 

118)  G. Preda, G. Pacchioni, “Formation  of oxygen active species in Ag-modified CeO2 catalyst for soot oxidation: a DFT study”, Catalysis Today, 177, 31-38 (2011).

 

119)  F. Ringleb, Y. Fujimori, H.-F. Wang, H. Ariga, E. Carrasco, M. Sterrer, H.-J. Freund, L. Giordano, G. Pacchioni, J. Goniakowski, “Interaction of water with FeO(111)/Pt(111): Environmental effects and influence of oxygen”, J. of Physical Chemistry C, 115, 19328-19335 (2011).

 

120)  L. Giordano, G. Pacchioni, “Oxide films at the nanoscale: new structures, new functions, and new materials”, Accounts of Chemical Research, 44, 1244-1252 (2011).

 

121)   X. Shao, S. Prada, L. Giordano, G. Pacchioni, N. Nilius, H.-J. Freund, “Tailoring the shape of metal ad-particles by doping the oxide support”, Angewandte Chemie Int. Ed., 50, 11525-11527 (2011).

 

122)  L. Giordano, G. Pacchioni, “Unusual properties of oxides and other insulators in the ultrathin limit”, in: Oxide Ultrathin films: Science and Technology (G. Pacchioni and S. Valeri, Eds), Wiley-VCH, Weinheim 2011, p. 75-100.

 

123)  P. Luches, F. Pagliuca, S. Valeri, F. Illas, G. Preda, G. Pacchioni, “Nature of Ag islands and nanoparticles on the CeO2(111) surface”, J. of Physical Chemistry C, 116, 1122-1132 (2012).

 

124)  S. Prada, L. Giordano, G. Pacchioni, “Li, Al, and Ni substitutional doping in MgO ultrathin films on metals: work function tuning via charge compensation”, J. of Physical Chemistry C, 116, 5781-5786 (2012).

 

125)  F. Wang, C. Di Valentin, G. Pacchioni, “Rational band gap engineering of WO3 photocatalyst for vis-light water splitting”, ChemCatChem, 4, 476-478 (2012).

 

126)  F. Wang, C. Di Valentin, G. Pacchioni, “Doping of WO3 for photocatalytic water splitting: hints from density functional theory”, J. of Physical Chemistry C, 116, 8901-8909 (2012).

 

127)  F. Wang, C. Di Valentin, G. Pacchioni, “DFT study of hydrogen adsorption on the monoclinic WO3 (001) surface”, J. of Physical Chemistry C, 116, 10672-10679 (2012).

 

128)  K. Lauwaet, K. Schouteden, E. Janssens, C. Van Haesendonck, P. Lievens, M. I. Trioni, L. Giordano, G. Pacchioni, “Resolving all atoms of an alkali halide via nanomodulation of the thin NaCl film surface using the Au(111) reconstruction”, Physical Review B, 85, 245440/1-7 (2012).

 

129)  F. Stavale, X. Shao, N. Nilius, H.-J. Freund, S. Prada, L. Giordano, G. Pacchioni, “Donor characteristics of transition metal doped oxides: Cr-doped MgO versus Mo-doped CaO”,  J. of American Chemical Society, 134, 11380-11383 (2012).

 

130)  G. Pacchioni, “Two-dimensional oxides: multifunctional materials for advanced technologies”, Chemistry a European Journal, 18, 10144-10158 (2012).

 

131)  C. Di Valentin, M. Rosa, G. Pacchioni, “Radical versus nucleophilic mechanism of formaldehyde polymerization catalyzed by (WO3)3 clusters on reduced or stoichiometric TiO2(110)”, J. of American Chemical Society, 134, 14086-14098 (2012).

 

132)  J. Zhu, L. Giordano, S. Lin, Z. Fang, Y. Li, X. Huang, Y. Zhang, G. Pacchioni, “Tuning the charge state of (WO3)3 nanoclusters deposited on MgO/Ag(001) films”, J. of Physical Chemistry C, 116, 17668-17675 (2012).

 

133)  G. Pacchioni, “Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces”, Physical Chemistry Chemical Physics, 15, 1737-1757 (2013).

 

134)  B. Ohler, S. Prada, G. Pacchioni, W. Langel, “DFT simulations of titanium oxide films on titanium metal”, J. of Physical Chemistry C, 117, 358-367 (2013).

 

135)  C. Di Valentin, G. Pacchioni, “Trends in non-metal doping of anatase TiO2: B, C, N, and F”, Catalysis Today, 206, 12-18 (2013).

 

136)  S. Prada, L. Giordano, G. Pacchioni, “Charging of gold atoms on doped MgO and CaO: identifying the key parameters by DFT calculations”, J. of Physical Chemistry C, 117, 9943-9951 (2013).

 

137)  H.-Y. T. Chen, L. Giordano, G. Pacchioni, “From heterolytic to homolytic H2 dissociation on nanostructured MgO(001) films as a function of the metal support”, J. of Physical Chemistry C, 117, 10623-10629 (2013).

 

138)  C. Gionco, M. C. Paganini, E. Giamello, R. Burgess, C. Di Valentin, G. Pacchioni, “Paramagnetic defects in polycrystalline zirconia: an EPR and DFT study”, Chemistry of Materials, 25, 2243-2253 (2013).

 

139)  G. Pacchioni, H. J. Freund, “Electron transfer at oxide surfaces. The MgO paradigm: from defects to ultrathin films”, Chemical Reviews, 113, 4035-4072 (2013).

 

140)  L. Giordano, G. Pacchioni, C. Noguera, J. Goniakowski, “Spectroscopic evidences of charge transfer phenomena and stabilization of unusual phases at iron oxide monolayers grown on Pt(111)”, Topics in catalysis, 56, 1074-1081 (2013).

 

141)  C. Di Valentin, F. Wang, G. Pacchioni, “Tungsten oxide in catalysis and photocatalysis: hints from DFT”, Topics in catalysis, 56, 1404-1419 (2013).

Upcoming Events
27/09/2017: Band Structure Engineering in Core/Shell and Core/Crown CdSe-Based Nanoplatelets Sep 27, 2017 02:30 - 04:00 — U9 Building, Room 09, Viale dell'Innovazione 10, 20126 Milano
20-21/11/2017: Italian Crystal Growth 2017 (ICG2017) Nov 20, 2017 - Nov 21, 2017 — U4 Building, Room 08, Piazza della Scienza, 4 20126 – Milano, Italy
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