Please use this identifier to cite or link to this item:
- Theoretical analysis on TiO(2)(110)/V surface
- Universidade Estadual Paulista (UNESP)
- Universidade de Brasília (UnB)
- Univ Jaume 1
- Universidade Federal de São Carlos (UFSCar)
- 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.
- International Journal of Quantum Chemistry. Malden: Wiley-blackwell, v. 85, n. 1, p. 44-51, 2001.
- titanium oxide
- ab initio
- Acesso restrito
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.