Molecular dynamics simulation of melting behaviour of small gold clusters: Au-N (N=12-14)

Abstract

We have investigated the melting behaviour of AuN (N = 12 - 14) clusters by means of molecular dynamics simulation on the basis of the Voter - Chen version of the embedded-atom method. The melting behaviour of the clusters is described in terms of short-time average temperatures and atomic coordination numbers of the clusters. Results have shown that during the melting process, the phase changes occur as a collective and simultaneous motion of all the atoms in a very short-time interval. Furthermore the Au-14 cluster presents a two-stage melting behaviour which is different from those of the Au-12 and Au-13 clusters. The isomer sampling probabilities are obtained from the thermal quenching of the molten clusters, and their energy-spectrum widths are investigated. The results of the isomer forming probabilities showed that the global minimum structures of these clusters are not always the most probable ones to be formed in the experiments.