Dr. Annabella Selloni
Publications
Selloni Home | Research Interests | Publications

    1. X.-Q. Gong, A. Selloni, O. Dulub, P. Jacobson, U Diebold, Small Au and Pt clusters at the anatase TiO2(101) surface: behavior at terraces, steps and surface oxygen vacancies, J. Am. Chem. Soc. 2007 , ASAP article.

    2. F. De Angelis, S. Fantacci, A. Selloni, M.K. Nazeeruddin, M. Graetzel, Time Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles: The Role of Sensitizer Protonation, J. Am. Chem. Soc. 2007 , 129, 14156 (Communication)

    3. J. Wang, A. Selloni, Influence of End Group and Surface Structure on the Current-Voltage Characteristics of Alkanethiol Monolayers on Au(111), J. Phys. Chem. A 2007 , 111, 12381

    4. F. De Angelis, S. Fantacci, A. Selloni, M. Graetzel, M.K. Nazeeruddin, Influence of Sensitizer Adsorption Mode on the Open-Circuit Potential of Dye-Sensitized Solar Cells, Nanoletters 2007, 7, 3189-3195. View Article in PDF Format.

    5. Grassian, V. H.; Meyer, G.; Abruna, H.; Coates, G. W.; Achenie, L. E.; Allison, T.; Brunschwig, B.; Ferry, J.; Garcia-Garibay, M.; Gardea-Torresdey, J.; Grey, C. P.; Hutchison, J.; Li, C. J.; Liotta, C.; Ragauskas, A.; Minteer, S.; Mueller, K.; Roberts, J.; Sadik, O.; Schmehl, R.; Schneider, W.; Selloni, A.; Stair, P.; Stewart, J.; Thorn, D.; Tyson, J.; Voelker, B.; White, J. M.; Wood-Black, F., Chemistry for a sustainable future. Environmental Science & Technology 2007 , 41, (14), 4840-4846. View Article in PDF Format.

    6. C. Di Valentin, U. Diebold, and A. Selloni, Doping and functionalization of photoactive semiconducting metal oxides, Chem. Phys. 2007, 339, pages vii-viii

    7. Di Valentin, E. Finazzi, G. Pacchioni, A. Selloni, S. Livraghi, M.C. Paganini, E. Giamello, N-Doped TiO2: Theory and Experiment, Chem. Phys. 2007 ,

    8. J. Wang, A. Selloni, The c(4 x 2) structure of short- and intermediate-chain length alkanethiolate monolayers on Au(111): a DFT study, J.Phys. Chem. C 2007, 111, 12149-12151.

    9. E. Finazzi, C. Di Valentin, A. Selloni, G. Pacchioni, Fist Principles Study of Nitrogen Doping at the Anatase TiO2 (101) surface, J.Phys. Chem. C 2007, 111, 9275-9282.

    10. X. Gong, A. Selloni, Role of steps in the reactivity of the anatase TiO2(101) surface, J. Catal. 2007 , 249, 134.

    11. Vittadini, M. Casarin, A. Selloni, Chemistry of and on TiO2 anatase surfaces by DFT calculations: a partial review, Theor. Chem Acc 2007.

    12. Y. Kanai, X. Wang, A. Selloni, and R. Car, Testing the TPSS Meta-GGA Exchange Correlation Functional in calculations of Transition States and Reaction Barriers, J. Chem. Phys. 2006 , 125, 234104.

    13. J. Liang, Q. Sun, A. Selloni, and G. Scoles, Side-by-Side Characterization of Electron Tunneling through Monolayers of Isomeric Molecules: a Combined Experimental and Theoretical Study , J. Phys. Chem. C (Letter) 2006 , 110, 24797.

    14. S. Livraghi, M.C. Paganini, E. Giamello, A. Selloni, Di Valentin, G. Pacchioni, Origin of Photoactivity of Nitrogen-Doped Titanium Dioxide under Visible Light, J. Am. Chem. Soc. 2006 , 128, 15666.

    15. C. Di Valentin, G. Pacchioni, A. Selloni, Electronic structure of defect states in hydroxylated and reduced rutile TiO2 (110) surfaces, Phys. Rev. Lett., 2006, 97, 166803. View Article in PDF Format.

    16. Q. Sun, A. Selloni, Interface and molecular electronic structure vs tunneling characteristics of CH3- and CF3-terminated thiol monolayers on Au(111), J. Phys. Chem. A (Letter), 2006, 110, 11396-11400.

    17. Q. Sun, A. Selloni, T.H. Myers, W.A. Doolittle, Oxygen adsorption and incorporation at irradiated GaN(0001) and GaN(000-1) surfaces, Phys Rev. B, 2006, 74, 195317.

    18. X. Gong, A. Selloni, M. Batzill, U. Diebold, Steps on anatase TiO2(101), Nature Materials, 2006, 5, 665-670. View Article in PDF Format.

    19. O. Dulub, C. Di Valentin, A. Selloni, and U. Diebold, Structure, Defects, and Impurities at the Rutile TiO2(011)-(2 x 1) Surface: A Scanning Tunneling Microscopy Study, Surf. Sci., 2006, 600, 4407-4417.

    20. Y. Kanai, A. Selloni, Competing Mechanisms in the Optically Activated Functionalization of the Hydrogen Terminated Si(111) Surface, J. Am. Chem. Soc. 2006 , 128, 3892-3893.

    21. X.-Q. Gong, A. Selloni, A. Vittadini, Density Functional Theory Study of Formic Acid Adsorption on anatase TiO2(001): Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction, J. Chem. Phys. B 2006 , 110, 2804-2811.

    22. Q. Sun, A. Selloni, G. Scoles, Electronic Structure of Metal/Molecule//Metal Junctions: a Density Functional Theory Study of the Influence of the Molecular Terminal Group, J. Chem. Phys. B 2006 , 110, 3493.

    23. Q. Sun, A. Selloni, T.H. Myers, W.A. Doolittle, Energetics of Mg incorporation at GaN(0001) and GaN(000-1) surfaces, Phys. Rev. B 2006 , 73, 155337.

    24. C. DiValentin, G. Pacchioni, A. Selloni, Theory of Carbon Doping of Titanium Dioxide, Chem. Mater. 17 , 6656-6665 (2005).

    25. M.K. Nazeeruddin, F. De Angelis, S. Fantacci, A. Selloni, G. Viscardi, P. Liska, S. Ito, B. Takeru, M. Graetzel, Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers, J. Am. Chem. Soc., 127 , 16835 (2005).

    26. X.-Q. Gong, A. Selloni, Reactivity of anatase TiO2 nanoparticles: the role of the minority (001) surface, J. Chem. Phys. B 109 , 19560 (2005) (Letter).

    27. Q. Sun, A. Selloni, G. Scoles, Electronic Structure of Metal/Molecule//Metal Junctions: a Density Functional Theory Study of the Influence of the Molecular Terminal Group, J. Phys. Chem. B 2006, 110, 3493.

    28. A. Tilocca, C. Di Valentin, A. Selloni, O2 interaction and reactivity on a model hydroxylated rutile (110) surface, J.Phys. Chem. B, 109 , 20963 (2005).

    29. A. Vittadini, M. Casarin, M. Sambi, A. Selloni, First Principles Studies of Vanadia-Titania Catalysts: beyond the first monolayer, J. Phys. Chem. B, 109 , 21766 (2005).

    30. Y. Kanai, N. Takeuchi, R. Car, A. Selloni, Role of Molecular Conjugation in the Surface Radical Reaction of Aldehydes with H-Si(111), J. Phys. Chem. B 109 , 18889 (2005).

    31. F. De Angelis, S. Fantacci, A. Selloni, M.K. Nazeeruddin, Time Dependent Density Functional Study of the Absorption Spectrum of the [Ru(4,4'-COO(^-)-2,2'-bpy)_2(X)_2]^{4-} (X=NCS, Cl) Dyes in Water Solution, Chem. Phys. Lett. 415 , 115-120 (2005).

    32. N. Takeuchi, A. Selloni, T.H. Meyers, and A. Doolittle, Adsorption and diffusion of Ga and N adatoms on GaN surfaces: Comparing the effects of Ga coverage and electronic excitation, Phys. Rev. B 72 , 115307 (2005).

    33. T.J. Beck, A. Klust, M. Batzill, U. Diebold, C. Di Valentin, A. Tilocca, A. Selloni, Mixed dissociated/molecular monolayer of water on the TiO2(011)-(2x1) surface, Surf. Sci. Lett., 591 , L267 (2005).

    34. C. Di Valentin, A. Tilocca, A. Selloni, T.J. Beck, A. Klust, M. Batzill, Y. Losovyj, U. Diebold, Adsorption of Water on Reconstructed TiO2(011)-(2x1): Ti=O Double Bonds and Surface Reactivity, J. Am. Chem. Soc., 127, 9895 (2005).

    35. Y. Kanai, G. Cicero, A. Selloni, R. Car, G. Galli, A Theoretical Study of Biotin Chemisorption on Si-SiC(001) Surfaces, J. Phys. Chem. B 109, 13656 (2005).

    36. 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).(Communication).

    37. N. Takeuchi, A. Selloni, Density Functional Theory study of one-dimensional growth of styrene on the H-terminated Si(001)-(3x1) surface, J. Phys. Chem. 109 (2005),

    38. A. Tilocca, A. Selloni, O2 and vacancy diffusion on rutile (110): pathways and electronic properties, Chem. Phys. Chem., 6 , 1911 (2005).

    39. Q. Sun, A. Selloni, G. Scoles, Electron Tunneling through Molecular Media: a Density Functional Study of Au/Dithiol/Au Systems, Chem. Phys. Chem., 6 , 1906 (2005).

    40. A. Vittadini, M. Casarin, A. Selloni, First Principles Studies of Vanadia-Titania Monolayer Catalysts: Mechanism of NO Selective Reduction, J. Phys. Chem. B 109, 1652 (2005).

    41. F. De Angelis, A.Tilocca, A. Selloni, Time-Dependent DFT Study of [Fe(CN)_6]^4- sensitization of TiO2 Nanoparticles, J. Am. Chem. Soc. (Communication) 126, 15024 (2004). View Article in PDF Format.

    42. N. Takeuchi, Y. Kanai, A. Selloni, Surface reactions of alkynes and alkenes with H-Si(111): a Density Functional Theory study, J. Am. Chem. Soc. 126, 15890 (2004) .

    43. A. Tilocca, A. Selloni, Methanol adsorption and reactivity on clean and hydroxylated anatase (101) surfaces, J. Phys. Chem. B 108, 19314 (2004) .

    44. M.C. Vargas, A. Selloni, Surface deformations induced by CH3S adsorption on Au(111) and Cu(111): a DFT study, Rev. Mex. Fis. 50, 536 (2004).

    45. A. Tilocca, A. Selloni, Vertical and lateral order in adsorbed water layers on anatase TiO2(101), Langmuir 20 , 8379 (2004) .

    46. S. Fantacci, F. De Angelis, J. Wang, S. Bernhard, A. Selloni, A Combined Computational and Experimental study of Polynuclear Ru-TPPZ Complexes: Insight into the Electronic and Optical Properties of Coordination Polymers, J. Am. Chem. Soc. 126, 9715 (2004).

    47. T.J. Beck, A. Klust, M. Batzill, U. Diebold, C. DiValentin, A. Selloni, The surface structure of TiO2(011)2x1, Phys. Rev. Lett. 93, 036104 (2004).

    48. C. DiValentin, G. Pacchioni, A. Selloni, Origin of the different photoactivity of N-doped anatase and rutile TiO2, Phys Rev. B 70 , 085116 (2004).

    49. Y. Kanai, A. Tilocca, A. Selloni, R. Car, First Principles String Molecular Dynamics: an efficient approach for finding chemical reaction pathways, J. Chem. Phys. 121, 3359 (2004) .

    50. A. Vittadini, A. Selloni, Periodic Density Functional Studies of Vanadia-Titania Catalysts: Structure and Stability of the Oxidized Monolayer, J. Phys. Chem. B 108, 7337 (2004).

    51. F. De Angelis, S. Fantacci, A. Selloni, Time-dependent density functional theory study of the absorption spectrum of Ru(4,4'-COOH-2,2'-bpy)_2(NCS)_2] in water solution: influence of the pH, Chem. Phys. Lett. 389, 204 (2004).

    52. A. Tilocca, A. Selloni, Structure and reactivity of water-layers on defect-free and defective anatase TiO2(101) surfaces, J. Phys. Chem. B 108 , 4743 (2004).

    53. V. De Renzi, R. Di Felice, D. Marchetto, R. Biagi, U. delPennino, A. Selloni, Ordered 3x4 high-density phase of methylyhiolate on Au(111), J. Phys. Chem. B 108 , 16 (2004).

    54. R. Di Felice, A. Selloni, Adsorption modes of cysteine on Au(111): thiolate, amino-thiolate, disulfide, J. Chem. Phys., 120 , 4906 (2004); also published in the March 15, 2004 issue of the Virtual Journal of Biological Physics Research.

    55. W. Xu, A. Selloni, and S.K. Nayak, First principles study of CO oxidation on TiO2(110): the role of surface oxygen vacancies, J. Chem. Phys. 120, 4512 (2004).

    56. W. Xu, A. Selloni, M. Lazzeri, and S.K. Nayak, Oxygen vacancy mediated adsorption and reactions of molecular oxygen on the TiO2(110) surface, Phys. Rev. B 68, 241402(R), (2003) .

    57. Ph. Sonnet, L. Stauffer, A. Selloni, and P.C. Kelires, Defect-mediated carbon incorporation in the Si(001) surface: role of stress and carbon-defect interactions, Surf. Sci., 544, 277 (2003).

    58. U. Diebold, N. Ruzycki, G.S. Herman, A. Selloni, One step towards bridging the materials gap: surface studies of TiO2-anatase, Catalysis Today, 85, 93 (2003).

    59. S. Piccinin, A. Selloni, S. Scandolo, R. Car, and G. Scoles, Electronic properties of metal-molecule-metal systems at zero bias: a periodic density functional study, J. Chem. Phys. 119,6729 (2003); also published in the Sept. 29, 2003 issue of the Virtual Journal of Nanoscale Science and Technology.

    60. A. Tilocca, A. Selloni, Reaction pathway and free energy barrier for defect induced water dissociation on the (101) surface of TiO2-anatase, J. Chem. Phys. 119, 7445 (2003).

    61. Ph. Sonnet, L. Stauffer, A. Selloni, A. De Vita, Influence of ad-dimers on the incorporation of carbon in the Si(100) surface, Phys. Rev. B, 67, 233305 (2003).

    62. S. Fantacci, F. De Angelis, A. Selloni, Absorption spectrum and Solvatochromism of the Ru(4,4'-COOH-2,2'-bpy)_2(NCS)_2] Molecular Dye by Time Dependent Density Functional Theory, J. Am. Chem. Soc. 125, 4381 (2003). View Article in PDF Format.

    63. R. Di Felice, A. Selloni, E. Molinari, DFT study of cysteine adsorption on Au(111), J. Phys. Chem. B 107, 1151 (2003). View Article in PDF Format.

    64. A.Trave, A. Selloni, A. Goursot, D. Tichit, and J. Weber, First Principles study of the structure and chemistry of Mg-based hydrotalcite-like anionic clays, J. Phys. Chem. B 106, (2002). View Article in PDF Format.

    65. W. Xu, L. Senapati, S. Nayak, A. Selloni, and M. Hajaligol, A density functional study of Carbon Monoxide adsorption on small cationic, neutral and anionic gold clusters, J. Chem. Phys., 117, 4010 (2002).

    66. A.Vittadini, A. Selloni, Small gold clusters on stoichiometric and partially reduced TiO2 anatase (101) and their interaction with CO: a density functional study, J. Chem. Phys., 117, 353 (2002).

    67. Ph. Sonnet, A. Selloni, L.Stauffer, A. De Vita, R. Car, Energetics of substitutional carbon in hydrogenated Si(100), Phys. Rev. B, 65, 085322 (2002). View Article in PDF Format.

    68. Michele Lazzeri and A. Selloni, Stress driven reconstruction of an oxide surface: the anatase TiO2(001)1x4 surface, Phys. Rev. Letters, 87, 266105 (2001). View Article in PDF Format.

    69. M.C. Vargas, P. Giannozzi, A. Selloni, G. Scoles, Coverage dependent adsorption of CH3S and (CH3S)2 on Au(111): a Density Functional Theory Study, J. Phys. Chem. B, 105, 9509 (2001). View Article in PDF Format.

    70. G.A. de Wijs, A. Selloni, Patterning of Si(001) with halogens: Surface structure as a function of the halogen chemical potential, Phys. Rev. B, 64, 041402(R) (2001). View Article in PDF Format.

    71. L.Simon, M. Stoffel, Ph. Sonnet, L. Kubler, L. Stauffer, A. Selloni, A. De Vita, R. Car, C. Pirri, G. Garreau, D. Aubel, and J.L. Bischoff, Atomic structure of carbon-induced Si(001)-c(4x4) reconstruction as a Si-Si homodimer and C-Si heterodimer network, Phys. Rev. B 64, 035306 (2001). View Article in PDF Format.

    72. M.Lazzeri, A. Vittadini, A. Selloni, Structure and energetics of stochiometric TiO2 anatase surfaces, Phys. Rev. B 63, 155409 (2001). View Article in PDF Format.

    73. Ph. Sonnet, L. Stauffer, A. Selloni, A. De Vita, R. Car, L. Simon, M. Stoffel, L. Kubler, Energetics of surface and subsurface carbon incorporation in Silicon, Phys. Rev. B, 62, 6881 (2000). View Article in PDF Format.

    74. A. Vittadini, A. Selloni, F.P. Rotzinger, and M. Grätzel, Formic acid adsorption on dry and hydrated TiO2 anatase (101) surfaces by DFT calculations, J. Phys. Chem. B, 104, 1300 (2000). View Article in PDF Format.

    75. V. Musolino, A. Selloni, and R. Car, Structure and dynamics of small metallic clusters on an insulating metal-oxide surface: copper on MgO(100), Phys. Rev. Lett. 83, 3242 (1999). View Article in PDF Format.

    76. V. Musolino, A. Dal Corso, and A. Selloni, The initial stages of growth of copper on MgO(100): a first principles study, Phys. Rev. Lett. 83, 2761 (1999). View Article in PDF Format.

    77. L. Bernasconi, E.S. Fois, and A. Selloni, Cation-anion vs. cation-framework interactions in sodalites: First principles study of model Cu-exchanged sodalites, J. Chem. Phys. 110, 9048 (1999). View Article in PDF Format.

    78. A. Vittadini, A. Selloni, F.P. Rotzinger, and M. Grätzel, Structure and energetics of water adsorbed at TiO2 anatase (101) and (001) surfaces, Phys. Rev. Lett. 81, 2954 (1998). View Article in PDF Format.

    79. F. de Angelis, N. Re, A. Sgamellotti, A. Selloni, J. Weber, and C. Floriani, A Dynamical Density Functional Study of CO Migration in the Reppe Carbonilation, Chem. Phys. Lett. 291, 57 (1998).

    80. G.A. de Wijs, A. De Vita, and A. Selloni, First-principles study of chlorine adsorption and reactions on Si(100), Phys. Rev. B 57, 10021 (1998). View Article in PDF Format.

    81. V. Musolino, A. Selloni, and R. Car, Atomic and electronic structure of Cu clusters on MgO, Surf. Sci. 402-404, 413 (1998).

    82. V. Musolino, A. Selloni, and R. Car, First principles study of adsorbed Cun (n=1,4) microclusters on MgO(100): structural and electronic properties, J. Chem. Phys. 108, 5044 (1998). View Article in PDF Format.

    83. A. Trave, F. Buda, and A. Selloni, CdS microclusters in sodalite frameworks of different composition: a Density Functional Study, J. Phys. Chem. B 102, 1522 (1998).

    84. A. Vittadini, A. Selloni, and M. Grätzel, The adsorption of small molecules on the TiO2 anatase (101) surface by first principles molecular dynamics, Surf. Sci. 402-404, 104 (1998).

    85. L. Campana, A. Selloni, J. Weber, and A. Goursot, Cation Siting and Dynamical Properties of Zeolite Offretite from First Principles Molecular Dynamics, J. Phys. Chem. 101, 9932 (1997).

    86. G.A. de Wijs, A. De Vita, and A. Selloni, Mechanism for SiCl2 formation and desorption and the growth of pits in the etching of Si(100) with chlorine, Phys. Rev. Lett. 78, 4877 (1997). View Article in PDF Format.

    87. A. Vittadini, and A. Selloni, H2 adsorption/desorption at Si(111)7x7: a density functional study, Surf. Sci. 383, L779 (1997).

    88. N. Takeuchi, A. Selloni, and E. Tosatti, Transition from surface vibrations to liquid-like dynamics at an incompletely melted semiconductor surface, Phys. Rev. B 55, 15405 (1997).

    89. C. Daul, M. Frioud, O. Schafer, and A. Selloni, Non-empirical DFT dynamical calculation of the Berry Pseudo Rotation (BPR) of PF5, Chem. Phys. Lett. 262, 74 (1996).

    90. G.A. de Wijs, and A. Selloni, Chlorine on Si(100)2 X 1: bridge versus terminal bonding, Phys. Rev. Lett. 77, 881 (1996).

    91. G.A. de Wijs, G. Pastore, A. Selloni, and W. van der Lugt, First principles molecular dynamics simulation of liquid Mg3Bi2, Journal of Physics: Condensed Matter 8, 1879 (1996).

    92. A. Vittadini, and A. Selloni, Binding sites, migration paths and barriers for hydrogen on Si(111)7x7, Phys. Rev. Lett. 75, 4756 (1995).

    93. G.A. de Wijs, G. Pastore, A. Selloni, and W. van der Lugt, Electron-ion correlation in liquid metals from first principles: liquid Mg and liquid Bi, Phys. Rev. Lett. 75, 4480 (1995).

    94. A. Vittadini, A. Selloni and M. Casarin, Binding and diffusion of hydroxyl radicals on Si(100): a first principles study, Phys. Rev. B 52, 5885 (1995).

    95. L. Campana, A. Selloni, J. Weber, and A. Goursot, Structure and stability of zeolite offretite under Si/(Al,M) substitution: a first principles molecular dynamics study, J. Phys. Chem. 99, 16351 (1995).

    96. G.A. de Wijs, G. Pastore, A. Selloni, and W. van der Lugt, First principles molecular dynamics simulation of liquid CsPb, J. Chem. Phys. 103, 5031 (1995).

    97. N. Takeuchi, A. Selloni, and E. Tosatti, Atomic dynamics and structure of the Ge(111)c(2x8) surface, Phys. Rev. B 51, 10844 (1995).

    98. A. Vittadini and A. Selloni, Density Functional Study of H2 desorption from monohydride and dihydride Si(100) surfaces, Chem. Phys. Letters 235, 334 (1995).

    99. A. Selloni, N. Takeuchi, and E. Tosatti, Reconstructions and phase transitions at semiconductor surfaces, Surf. Sci. 331/333, 995 (1995).

    100. F. Ancilotto, A. Selloni, and R. Car, Low and High Temperature Phases of a Pb monolayer on Ge(111) from ab-initio Molecular Dynamics, Phys. Rev. B 50, 15158 (1994).

    101. L. Campana, A. Selloni, J. Weber, A. Pasquarello, A. Goursot, and I. Papai, First principles molecular dynamics study of the structure and acidity of a bulk zeolite, Chem. Phys. Letters 226, 245 (1994).

    102. G.A. de Wijs, G. Pastore, A. Selloni, and W. van der Lugt, Poly-anions in liquid CsPb: an ab initio molecular dynamics study, Europhysics Letters 27, 667 (1994).

    103. A. Vittadini, A. Selloni, and M. Casarin, Pairing of hydrogen atoms on the Si(100)2x1 surface: the role of interactions among dimers, Phys. Rev. B 49, 11191 (1994).

    104. N. Takeuchi, A. Selloni, and E. Tosatti, Metallization and Incomplete Melting of a Semiconductor Surface at High Temperature, Phys. Rev. Lett. 72, 2227 (1994)

    105. N. Takeuchi, A. Selloni, and E. Tosatti, Correlated adatom diffusion and disordering at the Ge(111)c(2x8) ® (1 X 1) surface transition, Phys. Rev. B 49, 10757 (1994).

    106. F. Ancilotto, A. Selloni, and R. Car, The b phase of Pb on Ge(111): the competing roles of electronic bonding and thermal fluctuations, Phys. Rev. Lett. 71, 3685 (1993).

    107. A. Vittadini, A. Selloni, and M. Casarin, First-principles study of Hydrogen Diffusion on Si(100), Proceedings of the 4th International Conference on the Formation of Semiconductor Interfaces, Eds. B. Lengeler, H. Lüth, W. Mönch, and J. Pollmann (World Scientific, Singapore, 1994) pp. 146--149.

    108. N. Takeuchi, A. Selloni, and E. Tosatti, Energy barriers, adatom diffusion and field-induced disordering of the Ge(111)c(2x8) surface at T ~ 300, Surf. Sci. 307-309, 755 (1994).

    109. G.A. de Wijs, G. Pastore, A. Selloni, and W. van der Lugt, First principles molecular dynamics simulation of liquid Li12Si7, Phys. Rev. B 48, 13459 (1993).

    110. A. Vittadini, A. Selloni, and M. Casarin, Energetics of Atomic Hydrogen Diffusion on Si(100), Surf. Sci. Lett. 289, L625 (1993).

    111. P. Molinas-Mata, J. Zegenhagen, M. Böhringer, N. Takeuchi, and A. Selloni, In-plane asymmetries on the Ge(111)c(2x8) surface mapped with the Scanning Tunneling Microscope, Mat. Res. Soc. Symp. Proc. Vol. 295, 207 (1993).

    112. N. Takeuchi, A. Selloni, and E. Tosatti, First Principles Calculations for the Cleaved and Annealed Ge(111) Surfaces, Surf. Sci. 287/288, 303 (1993).

    113. G.A. de Wijs, G. Pastore, A. Selloni, and W. van der Lugt, Ab initio molecular dynamics study of liquid Li12Si7, J. of Non-Crystalline solids 156/158, 961 (1993).

    114. A. Selloni, F. Ancilotto, N. Takeuchi, and A. Vittadini, Ab initio Molecular Dynamics Studies of Si and Ge Surfaces, Proc. of the 21st International Conference on the Physics of Semiconductors, edited by Ping Jiang and Hou-Zhi Zheng, World Scientific, Singapore, 1992, p. 377.

    115. A. Vittadini, A. Selloni, R. Car, and M. Casarin, A theoretical study of SiH3 defect formation and stability on the H-saturated Si(100)1x1 surface, Phys. Rev. B (RC) 46, 4348 (1992).

    116. N. Takeuchi, A. Selloni, and E. Tosatti, Do we know the true structure of Ge(111)c(2x8)?, Phys. Rev. Lett. 69, 648 (1992).

    117. F. Ancilotto, A. Selloni, Hydrogen-induced Dereconstruction of Si(111)2x1 from First Principles Molecular Dynamics, Phys. Rev. Lett. 68, 2640 (1992).

    118. E. Fois, A. Selloni, G. Pastore, Q.-M. Zhang, and R. Car, Structure, Electronic Properties, and Defects of Amorphous Gallium Arsenide, Phys. Rev. B45, 13378 (1992).

    119. N. Takeuchi, A. Selloni, A. I. Shkrebtii, and E. Tosatti, Structural and Electronic Properties of the (111)2x1 surface of Ge from First Principles Calculations, Phys. Rev. B44, 13611 (1991).

    120. F. Ancilotto, A. Selloni, E. Tosatti, Theory of Vacancy-stabilized x Displacive Reconstruction of the clean Si(111) Surface, Phys. Rev. B43, 14726 (1991) (RC).

    121. F. Ancilotto, A. Selloni, W. Andreoni, S. Baroni, R. Car, and M. Parrinello, Surface Phonons and Dipole Activity of Si(111)2x1 from ab initio Calculations, Phys. Rev. B43, 8930 (1991).

    122. F. Ancilotto, A. Selloni, E. Tosatti, Symmetry-breaking relaxation of vacancies on Si(111) 2x1, Phys. Rev. B43, 5180 (1991) (RC).

    123. F. Ancilotto, W. Andreoni, A. Selloni, R. Car, and M. Parrinello, Structural, Electronic and Vibrational Properties of Si(111)2x1 from ab initio Molecular Dynamics, Phys. Rev. Lett. 65, 3148 (1990).

    124. F. Manghi, E. Molinari, A. Selloni, and R. Del Sole, Anisotropy in the Optical Spectrum of the GaAs(110) Surface, Phys. Rev. Lett. 65, 937 (1990) (C).

    125. F. Ancilotto, A. Selloni, W. Andreoni, R. Car, and M. Parrinello, Si(111): 2x1 Reconstruction, Surface Phonons and Effective Charges from ab-initio Molecular Dynamics, Physica Scripta T35, 21 (1991).

    126. Q.-M. Zhang, G. Chiarotti, A. Selloni, R. Car, and M. Parrinello, Atomic structure and bonding in liquid GaAs from ab-initio molecular dynamics, Phys. Rev. B42, 5071 (1990).

    127. F. Manghi, R. Del Sole, A. Selloni, and E. Molinari, Anisotropy of Surface Optical Properties from First Principle Calculations, Phys. Rev. B41, 9935 (1990).

    128. Q.-M. Zhang, G. Chiarotti, A. Selloni, R. Car, and M. Parrinello, Atomic structure and bonding in liquid GaAs, Proc. of the 7th International Conference on Liquid and Amorphous Semiconductors, J. of Non Crystalline Solids 117&118, 930 (1990).

    129. L.F. Xu, A. Selloni and M. Parrinello, Dipolar atoms and spin paired species in Na-NaBr solutions, Proc. of the 7th International Conference on Liquid and Amorphous Semiconductors, J. of Non Crystalline Solids 117&118, 926 (1990).

    130. F. Ancilotto, W. Andreoni, A. Selloni, R. Car, and M. Parrinello, Surface phonons from ab-initio molecular dynamics: Si(111)2x1, Proc. of PHONONS '89, Third Int'l Conference on Phonon Physics and Sixth Int'l Conference on Phonon Scattering in Condensed Matter, Heildelberg, 1989, edited by S. Hunklinger, W. Ludwig, G. Weiss, (World Scientific Publishing Co. Pte. Ltd., Singapore, (1990), Vol. 1, p. 931.

    131. L.F. Xu, A. Selloni and M. Parrinello, Dipolar atoms spin paired species and the anomalous behavior of Na-NaBr solutions, Chem. Phys. Lett. 162, 27 (1989).

    132. F. Ancilotto, A. Selloni and E. Tosatti, Lifetime for resonant tunneling in a transverse magnetic field, Phys. Rev. B 40, 3729 (1989).

    133. F. Manghi, E. Molinari, R. Del Sole and A. Selloni, Origin of surface anisotropies in the optical spectra of III-V compounds, Phys. Rev. B 39 (RC), 13005 (1989).

    134. E. Fois, A. Selloni and M. Parrinello, The approach to metallic behavior in metal-molten salt solutions, Phys. Rev. B 39 (RC), 4812 (1989).

    135. F. Ancilotto, A. Selloni, L.F. Xu and E. Tosatti, Time-dependent tunneling of electron wavepackets in a transverse magnetic field, Phys. Rev. B 39, 8322 (1989).

    136. A. Selloni, E. Fois, M. Parrinello and R. Car, Simulation of electrons in molten salts, Physica Scripta T25, 261, 1989.

    137. F. Manghi, R. Del Sole, E. Molinari and A. Selloni, First principles calculations of anisotropic reflectance at the GaAs(110) surface, Surf. Sci. 211/212, 518 (1989).

    138. E. Fois, A. Selloni, M. Parrinello and R. Car, Bipolarons in metal-metal halide solutions, J. Phys. Chem. 92, 3268 (1988).

    139. A. Selloni, C.D. Chen and E. Tosatti, Scanning tunneling microscopy of graphite and intercalates, Physica Scripta 38, 297 (1988).

    140. B. Esser and A. Selloni, Multiphonon coupling of optical transitions in disordered systems and inverse participation ratio, Phys. Stat. Sol. (b) 143, K77 (1987).

    141. A. Bianconi, R. Del Sole, A. Selloni, P. Chiaradia, M. Fanfoni and I. Davoli, Partial density of unoccupied states and $L_{2,3}$-X ray absorption spectrum of bulk silicon and of the Si(111)-2x1 surface, Sol. St. Commun. 64, 1313 (1987).

    142. A. Selloni, R. Car, M. Parrinello and P. Carnevali, Electron pairing in dilute liquid metal-metal halide solutions, J. Phys. Chem. 91 4947 (1987).

    143. F. Manghi, E. Molinari, R. Del Sole and A. Selloni, Microscopic calculation of differential reflectivity of GaP(110), Surf.Sci. 189/190, 1028 (1987).

    144. A. Selloni, P. Carnevali, R. Car and M. Parrinello, Localization, hopping and diffusion of electrons in molten salts, Phys. Rev. Lett. 59 823 (1987).

    145. A. Selloni, P. Marsella and R. Del Sole, Microscopic calculation of surface contribution to reflectivity: application to Si, Phys. Rev. B33 8885 (1986).

    146. A. Selloni and R. Del Sole, Optical and electron energy-loss spectra of Si(111) 2x1, Surface Science 168 35 (1986).

    147. S. Beretta, A. Frova and A. Selloni, Optical parameters of hydrogenated a-silicon and alloys near the gap, J. Non-crystall. Solids 77+78 539 (1985).

    148. G. Campagnoli, E. Tosatti, C.D. Chen and A. Selloni, Possible metal-metal phase transitions, particularly in LiC6, Synthetic Metals 12 39 (1985).

    149. A. Frova and A. Selloni, The optical threshold of hydrogenated amorphous silicon, in D. Adler and H. Fritzsche (eds.) Tetrahedrally-bonded Amorphous Semiconductors, Plenum Press, New York, 1985, p.271.

    150. A. Selloni, P. Carnevali, E. Tosatti and C.D. Chen, Voltage-dependent scanning tunneling microscopy of a crystal surface: graphite, Phys. Rev. B31 2602 (1985).

    151. S.T. Pantelides, A. Selloni and R. Car, Energy gap reduction in heavily doped silicon: causes and consequences, Solid-State Electronics 28 17 (1985).

    152. C.D. Chen, A. Selloni and E. Tosatti, Structure and temperature-dependent polaron shifts on Si(111) 2x1, in M. A. Van Hove and S. Y. Tong (eds.) The Structure of Surfaces, Springer Verlag, Berlin, Heidelberg, New York, 1985, p.170.

    153. M. Capizzi, A. Frova, S. Modesti, A. Selloni, J.L. Staehli and M. Guzzi, Electron-hole plasma in direct gap semiconductors, Helv. Physica Acta 58 272 (1985), volume in honour of E. Mooser's 60th Birthday.

    154. A. Selloni, P. Carnevali, E. Tosatti and C.D. Chen, Theory of voltage-dependent scanning tunneling microscopy of a crystal surface: graphite, in J. D. Chadi and W. A. Harrison (eds.) Proc. 17th Int. Conf. Physics of Semiconductors, San Francisco, 1984, Springer Verlag, New York, 1985, p.11.

    155. C.D. Chen, A. Selloni and E. Tosatti, Surface state polarons: an exemplification for Si(111) 2x1, Phys. Rev. B30 7067 (1984).

    156. R. Del Sole and A. Selloni, Chain model of Si(111) 2x1 surface: optical properties and surface state exciton, Phys. Rev. B30 883 (1984).

    157. A. Selloni, S. Modesti and M. Capizzi, Luminescence lineshape analysis of the electron-hole plasma in direct gap GaAlAs: RPA approach, Phys. Rev. B30 821 (1984).

    158. R. Del Sole and A. Selloni, Polarization dependent reflectivity of Si(111) 2x1: calculations and comparison with experiment, Sol. St. Commun. 50 825 (1984).

    159. E. Stoll, A. Baratoff, A. Selloni and P. Carnevali, Current distribution in the scanning vacuum tunneling microscope: free electron model, J. Phys. C17 3073 (1984).

    160. R. Car, A. Selloni, J.F. Janak and S.T. Pantelides, The properties of crystalline silicon under laser irradiation, Physica 117-118 B+C 1007 (1983).

    161. A. Selloni and S.T. Pantelides, Electronic properties of heavily doped n-type silicon, Physica 117-118 B+C 78 (1983).

    162. A. Selloni and C.M. Bertoni, Density of states at the Si(111) 2x1 surface: a study of the clean and H-covered surface, Sol. St. Commun. 45 475 (1983).

    163. A. Selloni and S.T. Pantelides, Electronic structure and spectra of heavily doped n-type silicon, Phys. Rev. Lett. 49 586 (1982).

    164. R. Car, A. Selloni and M. Altarelli, Local field corrections to binding energies of substitutional and interstitial donors in Si and Ge, Sol. St. Commun. 39 1013 (1981).

    165. F. Casula and A. Selloni, Electron states and electron-phonon coupling at the 2x1 reconstructed Si(111) surface, Sol. St. Commun. 37 495 (1981).

    166. A. Selloni, P. Schwendimann, A. Quattropani and H. P. Baltes, Switching in optical bistability by the anharmonic oscillator model, Optica Acta 28 125 (1981).

    167. A. Selloni, P. Schwendimann, A. Quattropani and H. P. Baltes, Temperature effects in photodetection: additional results, Phys. Rev. A22 315 (1980).

    168. R. Car and A. Selloni, Local field effects in the screening of impurities in silicon, Phys. Rev. Lett. 42 1365 (1979).

    169. F. Casula, S. Ossicini and A. Selloni, Electronic structure of the (111) ideal and relaxed surface of silicon by the chemical pseudopotential method, Sol. St. Commun. 30 309 (1979).

    170. A. Selloni and P. Schwendimann, Anharmonic oscillator model for dispersive optical bistability, Optica Acta 26 1541 (1979).

    171. R. Car and A. Selloni, Local field effects in the screening of a point charge impurity in silicon, in B. L. H. Wilson (ed.) Physics of Semiconductors 1987, The Institute of Physics, London, 1979, p.407.

    172. F. Casula, S. Ossicini and A. Selloni, Electronic vacancy states in silicon by the chemical pseudopotential method, Sol. St. Commun. 28 141 (1978).

    173. A. Selloni, P. Schwendimann, A. Quattropani and H. P. Baltes, Temperature effects in photodetection, Phys. Rev. A18 2234 (1978).

    174. A. Selloni, P. Schwendimann, A. Quattropani and H. P. Baltes, Open system theory of photodetection: dynamics of field and atomic moments, J. Phys. A11 1427 (1978).

    175. A. Selloni, P. Schwendimann, A. Quattropani and H. P. Baltes, Open system theory of photodetection, Optics Commun. 22 131 (1977).

    176. A. Selloni, P. Schwendimann, A. Quattropani and H. P. Baltes, On the detection of the electromagnetic field, Helv. Phys. Acta 50 667 (1977).

    177. A. Selloni, S. Ossicini and E. Tosatti, Semiconductor surface states with the chemical pseudopotential method, Il Nuovo Cim. 39B 786 (1977).

    178. F. Sacchetti and A. Selloni, Neutron scattering by polaritons: mechanical excitation of the polariton, Phys. Rev. B13 2286 (1976).

    179. A. Selloni and E. Tosatti, Model band structure of reconstructed (111) 2x1 surface of silicon, Sol. St. Commun. 17 387 (1974).

    Review Articles
    1. A. Selloni, Microscopic models of photodetection, in H. P. Baltes (ed.) Inverse Scattering Problems, Topics in Current Physics, Springer, Berlin, Heidelberg, New York, 1980, Vol.20, p.117.

    2. P. Carnevali and A. Selloni, Microscopia a effetto tunnel, Note di Informatica 7 3 (1984); Fisica e Tecnologia 7 263 (1984).

    3. G. Galli, F. Ancilotto, A. Selloni, Ab-Initio Molecular Dynamics: Selected Applications to Disordered Systems and Surfaces, Proceedings of the NATO ASI Conference "Electrified Interfaces in Physics, Chemistry, and Biology", Varenna, Italy, 1990.

    4. A. Fasolino, A. Shkrebtii, and A. Selloni, Surface Reconstruction and Relaxation, Landolt-Börnstein, III/24a, The Physics of Solid Surfaces, edited by G. Chiarotti, Springer, Berlin, 1993, p.125.

    5. W. Andreoni, R. Car, M. Parrinello, and A. Selloni, First-principles Molecular Dynamics: a modern tool for theoretical modeling of molecules and materials, Chemical Design Automation News, Volume 7, Number 9, September 1992.

Selloni Home | Research Interests | Publications

Department of Chemistry | Princeton University