X-ray Absorption Near Edge Structure of FePt nanoclusters

TL;DR

This study uses ab initio calculations to analyze how the size and shape of FePt nanoclusters affect their XANES spectra at Pt L3 and Fe L3 edges, providing insights into their electronic structure.

Contribution

It applies a full multiple scattering, self-consistent field approach with FEFF8 to examine nanocluster size and shape effects on XANES, including core-hole considerations.

Findings

Pt L3 edge sensitivity varies with nanocluster size and shape

Core-hole effects influence the XANES spectra, especially for Pt clusters

Results help interpret experimental XANES data for FePt nanoclusters

Abstract

X-ray Absorption Near Edge Structure [XANES] of FePt nanoclusters has been studied using a full multiple scattering, self-consistent field [SCF], real-space Green`s function approach realized via the powerful ab initio FEFF8 code. One purpose of our study is to determine the sensitivity of Pt L3 edge with respect to the size and shape of the FePt nanoclusters. We also give the results of the calculations with respect to the Fe L3 edge. Calculations are made with and without core-hole for two main reasons, to check and cross-check the FEFF code and also since in some cases it is known such as Pt clusters that better results are obtained without the core-hole. This is mainly because the screening electron will occupy empty d or f states and correspondingly reduce the white line intensity.