Nonlocal density functional study of mixed copper–cobalt clusters

Abstract

Fully self-consistent spin-polarized nonlocal (GGA) Density Functional calculations of small mixed copper–Cobalt systems are performed with confined to their linear structure geometry optimizations.The core electrons of both atoms have been described by a model potential. An important 3p–3d correlations have been taken fully into account by promoting the 3p shells into a valence basis sets. An analysis of essential d-type bonding mechanisms is made by means of Mulliken populations. The bonding/antibonding nature of HOMO-LUMO interface is discussed in detail.