The bonding mechanism of NO to Cu(111): An ab initio molecular orbital cluster model study
作者： M. Fernández-García , J.C. Conesa , F. Illas
DOI: 10.1016/0167-2584(93)90827-6
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摘要: Abstract Ab initio self consistent field molecular orbital (SCF-MO) wavefunctions have been obtained and analyzed for the interaction of NO above a Cu(111) surface, modelled by five-atom cluster. The analysis shows that bond is ionic, with charge transfer from metal to which chemisorbed as NO−, bent orientations are preferred. N-O stretching frequencies atop, bridge three-fold (fcc) adsorption positions this cluster related those found species experimentally observed HREELS in NO/Cu(111) system.
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sci-hub.se 参考文章(12)
Gianfranco Pacchioni, Francesc Illas, Michael R. Philpott, Paul S. Bagus, Bonding geometry and bonding character of thiocyanate adsorbed on a Ag(100) surface The Journal of Chemical Physics. ,vol. 95, pp. 4678- 4684 ,(1991) , 10.1063/1.461737
F. Illas, M. Bachs, J. Rubio, J. M. Ricart, Abinitio self‐consistent field and configuration interaction study of Cu5O and Ag5O as models for oxygen chemisorption on Cu(100) and Ag(100) Journal of Chemical Physics. ,vol. 91, pp. 5466- 5475 ,(1989) , 10.1063/1.457548
Itai Panas, Josef Schüle, Per Siegbahn, Ulf Wahlgren, On the cluster convergence of chemisorption energies Chemical Physics Letters. ,vol. 149, pp. 265- 272 ,(1988) , 10.1016/0009-2614(88)85024-3
M.C. Asensio, D.P. Woodruff, A.W. Robinson, K.-M. Schindler, P. Gardner, D. Ricken, A.M. Bradshaw, J.C. Conesa, A.R. González-Elipe, Single Local Site Structure for Vibrationally Distinct Adsorption States - No on Ni(111) Chemical Physics Letters. ,vol. 192, pp. 259- 264 ,(1992) , 10.1016/0009-2614(92)85462-J
JoséA. Rodriguez, The adsorption of nitric oxide, pyridine, and sulfur dioxide on silver: A quantum-chemical study Surface Science. ,vol. 226, pp. 101- 118 ,(1990) , 10.1016/0039-6028(90)90158-5
B.E. Nieuwenhuys, Adsorption and Reactions of CO, NO, H2 and O2 on Group VIII Metal Surfaces Surface Science. ,vol. 126, pp. 307- 336 ,(1983) , 10.1016/0039-6028(83)90726-4
Francesc Illas, Paul S. Bagus, All electron versus pseudopotentials in ab initio chemisorption cluster model calculations Journal of Chemical Physics. ,vol. 94, pp. 1236- 1240 ,(1991) , 10.1063/1.460032
J. W. T. Spinks, Gerhard Herzberg, Molecular Spectra and Molecular Structure ,(1992)
F. Illas, J. Rubio, J. M. Ricart, J. P. Daudey, Reliability of one‐electron approaches in chemisorption cluster model studies: Role of core‐polarization and core–valence correlation effects Journal of Chemical Physics. ,vol. 93, pp. 2521- 2529 ,(1990) , 10.1063/1.458890
Ramón Carbó, Ramón Gallifa, Josep M. Riera, Some remarks about a generalized SCF coupling operator open shell theory Chemical Physics Letters. ,vol. 30, pp. 43- 48 ,(1975) , 10.1016/0009-2614(75)85494-7