SPC cluster modeling of metal oxides: Ways of determining the values of point charges in the embedded cluster model

Science in China, Series B: Chemistry

Volumn 41, Issue 2, 1998, Pages 113-121

  Xu, Xin ^a,b   Hiroshi, Nakatsuji ^b   Masahiro, Ehara ^b   Lü, Xin ^a   Wang, Nanqin ^a   Zhang, Qianer ^a  

^a XIAMEN UNIVERSITY   (China)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

Cluster surface analogy; Embedded cluster model; Metal oxides; SPC cluster model

Indexed keywords

EID: 11644275555     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02877796     Document Type: Article

References (12)

1. Kung, H. H., Transition Metal Oxides: Surface Chemistry and Catalysis, Amsterdam: Elsevier, 1989.
2. Freund, H. -J., Umbach, E., Adsorption on Ordered Surfaces of Ionic Solids and Thin Films, Berlin: Springer-Verlag, 1994.
3. Sauer, J., Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysis, Chem. Rev., 1989, 89(1): 199.
4. Sauer, J., Ugliengo, P., Garrone, E., Theoretical study of van der Waals complexes at surface sites in comparison with the experiment, Chem. Rev., 1994, 94: 2095.
5. Colbourn, E. A., Computer simulation of defects and reactions at oxides surfaces, Surf. Sci. Rep., 1992, 15: 281.
6. Pacchioni, G., Illas, F., Does the electronegativity scale apply to ionic crystals as to molecules? A theoretical study of the bonding character in molecular and crystalline alkaline-earth oxides based on dipole moments, Chem. Phys., 1995, 199: 155.
7. Pacchioni, G., Neyman, K. M., Rosch, N., CO adsorption on the (001) surface of MgO: a comparison of Hartree-Fock and local density functional results, J. Electron Spectrosc. Relat. Phenom., 1994, 96: 13.
8. Xu, X., Lu, X., Wang, N. Q. et al., Charge-consistency modeling of CO/NiO(100) chemisorption system, Chem. Phys. Letters, 1995, 235: 541.
9. Xu, G., Wang, X., Structure of Matter (in Chinese), Beijing: Higher Education Press, 1987, 621.
10. Wyckoff, R. W. G., Crystal Structures, New York: John Willey, 1963.
11. Frisch, M. J., Trucks, G. W., Schlegel, H. B. et al., Gaussian 92, Gaussian, Inc., Pittsburgh, P. A., 1993.
12. Dupuis, M., Farazdel, A., King, H. F. et al., Hondo8 From MOTECC-91, IBM Corporation, Center for Scientific & Engineering Computations, NY 12401, USA.