A theoretical study of the atomic hydrogen binding on small AgnCum (n + m ⩽ 5) clusters

Abstract

Density functional theory calculations were carried out for hydrogen atom binding on small Ag_nCu_m clusters (n + m ⩽ 5). It was found that hydrogen prefers to bind with Cu atoms when both Ag and Cu site co-exist in the cluster. In general the binding energies increase with the increasing Cu content for the given cluster size. The metal–H frequencies vary according to the way the metal atoms bound with hydrogen. The most favorable dissociation channels and the corresponding dissociation energies for the most stable bare clusters and cluster hydrides are determined.