A density functional theory investigation of CrSin (n=1-6) clusters

Clusters of the form CrSin (n = 1-6) were investigated computationally usin g 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 dou ble zeta basis sets. In this article, the resulting total energies, Mullike n atomic net populations, overlap populations, Fragmentation energies and g eometries of CrSin (n = 1-6) are presented and discussed, together with nat ural populations and natural electron configurations. In addition, we comme nt on the charge transfer within the clusters. From this analysis, the 3d o rbital of the Cr atom in CrSin (n = 1-6) cluster absorbs electrons. From th is tendency, conclusions are drawn with respect to the electronic populatio ns and the chemical bond between Si and Cr as well as Si and Si. (C) 2001 E lsevier Science B.V. All rights reserved.