Theoretical analysis on TiO(2)(110)/V surface
Nenhuma Miniatura disponível
Data
2001-10-05
Orientador
Coorientador
Pós-graduação
Curso de graduação
Título da Revista
ISSN da Revista
Título de Volume
Editor
Wiley-Blackwell
Tipo
Artigo
Direito de acesso
Acesso restrito
Resumo
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.
Descrição
Palavras-chave
Idioma
Inglês
Como citar
International Journal of Quantum Chemistry. Malden: Wiley-blackwell, v. 85, n. 1, p. 44-51, 2001.