Theoretical analysis on TiO2(110)/V surface

Theoretical analysis based on the Hartree-Fock method were performed in ord er to study the stoichiometric TiO2 (110) surface and the vanadium substitu ted system. The Pople with polarization 3-21G* basis set level was used. Th e TiO2 (110) surface was modeled using a (TiO2)(15) cluster model. In order to take into account the finite size of the cluster, we have studied two d ifferent models: the point charge and the hydrogen saturated methodologies. The charge values used in the point charge calculations were optimized. Th e density of states, orbital self-consistend field (SCF) energies, and Mull iken charge values were analyzed. The method and model's dependence on the analyzed results are discussed. The theoretical results are compared with a vailable experimental data. (C) 2001 John Wiley & Sons, Inc.