D. Cabaret et al., FULL MULTIPLE-SCATTERING CALCULATIONS ON SILICATES AND OXIDES AT THE AL K-EDGE, Journal of physics. Condensed matter, 8(20), 1996, pp. 3691-3704
We present full multiple-scattering calculations at the aluminium K ed
ge that we compare with experiments for four crystalline silicates and
oxide minerals. In the different minerals aluminium atoms are either
fourfold or sixfold coordinated to oxygen atoms in Al sites that are p
oorly symmetric. The calculations are based on different choices of on
e-electron potentials according to aluminium coordinations and crystal
lographic structures of the compounds. Hence it is possible to determi
ne how the near-edge spectral features are a sensitive probe of the ef
fective potential seen by the photoelectron in the molecular environme
nt. The purpose of this work is to determine on the one hand the relat
ion between Al K-edge spectral features and the geometrical arrangemen
ts around the aluminium sites, and on the other hand the electronic st
ructure of the compounds.