Hyperfine interactions of Fe and Cu substitutional impurities in argon matrix

摘要

Spinhyphen;polarized multiplehyphen;scatteringndash;Xagr; calculations have been performed on a MAr12(M=Fe,Cu) cluster in order to describe the transition metal atoms trapped in a crystalline argon matrix. The calculated charge and spin densities are used to interpret the EPR and Mouml;ssbauer hyperfine parameters. The different bonding mechanisms contributing to the metal atomndash;rare gas matrix interaction are also investigated.