Local many-electron states in transition metal oxides and their surface complexes with atomic and molecular oxygenстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The local many-electron states in transition metal oxides (TMOs) are considered in the framework of the effective Hamiltonian of the crystal field (EHCF) method. The calculations are performed with use of the 5 x 5 x 5 clusters modeling TMOs with the rock salt crystal structure. The d-d excitation spectra are calculated and discussed with the aim of interpreting the experimental data on optical adsorption and electron energy loss spectra. The EHCF method is extended to account for the electron correlation in the d-shell and some electronic variables of ligands simultaneously. This approach is used to calculate the states of atomic and molecular oxygen on the surfaces of the TMOs. The possible role of geometric parameters of the adsorption complex is evaluated. The metal-oxygen distance and the exit of the metal ion from the surface plane are varied in a wide range. In the case of molecular oxygen different coordination forms are considered and for all adsorption systems the weights of different oxygen states (triplet, singlet, and charge transfer) are estimated. (C) 2003 Elsevier Inc. All rights reserved.