Model potential nonlocal density functional calculations of small cobalt clusters, Co n, n⩽5

Abstract

The results of self-consistent nonlocal generalized gradient approximation (GGA) density functional calculations are reported for small cobalt clusters Co n (2⩽n⩽5) . An emphasis is made on a proper treatment of exchange and correlation effects. The enhancement of the magnetic moments as well as the bonding properties of these clusters are discussed in terms of the cluster size and symmetry. We compare some results from deMon–KS (D) module release 3.2 and the computational scheme of Sambe–Felton and Dunlap (SFD).