A density functional theory investigation of CrSi n ( n=1–6) clusters

Abstract

Clusters of the form CrSi n ( n=1–6) were investigated computationally using a density functional approach. In particular, geometry optimizations were carried out under the constraint of well-defined point group symmetries at the B3LYP level employing a pseudopotential method in conjunction with double zeta basis sets. In this article, the resulting total energies, Mulliken atomic net populations, overlap populations, fragmentation energies and geometries of CrSi n ( n=1–6) are presented and discussed, together with natural populations and natural electron configurations. In addition, we comment on the charge transfer within the clusters. From this analysis, the 3d orbital of the Cr atom in CrSi n ( n=1–6) cluster absorbs electrons. From this tendency, conclusions are drawn with respect to the electronic populations and the chemical bond between Si and Cr as well as Si and Si.