Amorphous structures of Cu, Ag, and Au nanoclusters from first principles calculations

Abstract

The first-principles density functional calculations for clusters of coinage metals (Cu, Ag, or Au) were carried out. Amorphous structures as starting point for the geometry optimizations were included in the study. The relationship between the energetics and the structure was also explored. The more stable isomers for all the three coinage metals were found easily, but they were quite disordered. It was found that, the geometrical 'magic number' low energy isomers were actually disordered. They were absorbed to form almost continous distribution as a function of energy.