Verification of the FEFF simulations to K-edge XANES spectra of the third rowelements

Abstract

Availability of the FEFF simulations to K-edge x-ray absorption near-edge structure(XANES) spectra of the third row elements has been investigated. The FEFF simulationsreproduce the spectra from simple substances (Al, Mg, Si, P and S) well, but do not alwaysreproduce those from chemical compounds containing the third row elements. TheFEFF simulation has a tendency to underestimate the white line intensity of theXANES spectra in these compounds. This situation is much improved by theZ+1 approach, in which the central atom is replaced by an atom with the atomic number largerby one.