Artículos de revistas
Theoretical analysis on TiO(2)(110)/V surface
Fecha
2001-10-05Registro en:
International Journal of Quantum Chemistry. Malden: Wiley-blackwell, v. 85, n. 1, p. 44-51, 2001.
0020-7608
10.1002/qua.1098
WOS:000170857000005
Autor
Universidade Estadual Paulista (Unesp)
Universidade de Brasília (UnB)
Univ Jaume 1
Universidade Federal de São Carlos (UFSCar)
Institución
Resumen
Theoretical analysis based on the Hartree-Fock method were performed in order to study the stoichiometric TiO(2) (110) surface and the vanadium substituted system. The Pople with polarization 3-21G* basis set level was used. The TiO(2) (110) surface was modeled using a (TiO(2))(15) cluster model. In order to take into account the finite size of the cluster, we have studied two different models: the point charge and the hydrogen saturated methodologies. The charge values used in the point charge calculations were optimized. The density of states, orbital self-consistend field (SCF) energies, and Mulliken charge values were analyzed. The method and model's dependence on the analyzed results are discussed. The theoretical results are compared with available experimental data. (C) 2001 John Wiley & Sons, Inc.