Electronic Structure of Pt and Au Compounds Measured by X-ray Emission and X-ray Absorption Spectroscopies

摘要

The electronic structure of the filled and unfilled states and the formation of the chemical bonding in PtO2, PtCl4, PtS2, and Au2S are studied by measured Pt and Au Lβ5 X-ray emission spectra (XES) and L3-edge X-ray absorption spectra (XAS). The study is based on the comparative analysis of the calculated local partial densities of electronic states (LPDOS) on the noble atom and on the neighboring ligands. It is revealed that theoretical description of experimental spectra requires going beyond MT-approximation and therefore the full-potential linearized augmented-plane-wave method realized in the code WIEN2k is applied. The effect of a static screened 2p core-hole potential of Pt and Au on the calculated Pt L3-edge XAS is examined with a supercell approach. The obtained agreement of theoretical spectra with the experimental ones validates the results of the LPDOS analysis and the made conclusions on electronic structure of the studied compounds.