Nonlocal density functional study of mixed copper-cobalt clusters

Fully self-consistent spin-polarized nonlocal (GGA) Density Functional calc ulations of small mixed copper-Cobalt systems are performed with confined t o their linear structure geometry optimizations. The core electrons of both atoms have been described by a model potential. An important 3p-3d correla tions 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 m ade by means of Mulliken populations. The bonding/antibonding nature of HOM O-LUMO interface is discussed in detail. (C) 1999 Published by Elsevier Sci ence Ltd. All rights reserved.