| Issue |
J. Phys. IV France
Volume 7, Number C2, Avril 1997
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
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| Page(s) | C2-199 - C2-201 | |
| DOI | https://doi.org/10.1051/jp4/1997162 | |
J. Phys. IV France 7 (1997) C2-199-C2-201
DOI: 10.1051/jp4/1997162
Study of Pre-Edge Structures in the K-Edge XANES/ELNES Spectra of some Transition-Metal Oxides and Sulfides
Z.Y. Wu1, 2, G. Ouvrard1 and C.R. Natoli21 Institut des Matériaux de Nantes, UMR 110 du CNRS, Laboratoire de Chimie des Solides, 2 rue de la Houssinière, 44072 Nantes cedex 03, France
2 INFN, Laboratori Nazionali di Frascati, P.O. Box 13, 00044 Frascati, Italy
Abstract
The oxygen, sulfur, and 3d transition metal, Ti and Fe, K-edge XANES/ELNES spectra, with particular
references to TiO2 (rutile), TiS2, and α-Fe2O3, have been calculated by using full multiple-scattering (MS) theory and
different size clusters. The comparison to experimental data has demonstrated that one would need to take account of higher
coordination neighbors, i.e. so called "long-range" effects, in constructing molecular orbitals. The cluster size should be at
least two times the cation-anion bond length in the case of anion taken as central atom, and cation-cation plus cationanion
bond lengths when cation is taken as center of cluster. Based on this general rule, we are able to reproduce the preedge
peaks (including the crystal-field splitting) and obtain excellent agreements with experimental data. The detailed
quantitative interpretation of the pre-edge structures of these three compounds is presented.
© EDP Sciences 1997