Mechanisms of formation of near-edge fine structure of K X-ray absorption spectra of metallic Cu, Ni, Co (HCP and FCC phases), and Cr

Abstract

The K X-ray absorption near-edge fine structure spectra of metallic Cu, Ni, Co (hexagonal close-packed and face-centered cubic phases), and Cr have been studied. The experimental spectrum of cobalt has been measured in the high-temperature face-centered cubic phase. The calculations have been performed by the full multiple scattering method in the cluster approximation using the semiempirical muffin-tin potential. The spectra have been calculated for clusters containing from 13 to 935 atoms. It has been demonstrated that the spectra cease to depend on the cluster size for clusters containing about 400 atoms. It has been established that the intensity ratio of two peaks located at the fundamental edge of all the spectra under investigation sharply changes with a variation in the atomic potential strength. The mechanisms responsible for the formation of the near-edge structure of the spectra have been revealed using the results of the model calculations. The studies resulted in good agreement of the calculated spectra with the experiment.