Unique Melting Characteristics of Truncated Icosahedral Cu135 Cluster

N.      He; S.      N. Xu; L.      Zhang

doi:10.2174/157341312799362269

Abstract

Melting processes of a truncated icosahedral Cu135 cluster have been studied by employing molecular dynamics method based on the embedded-atom method (EAM) potential. The detailed information of structure and energy changes has been obtained by dividing Cu135 cluster into six shell regions according to radical density distribution peaks of atoms. The simulation results show that the melting behavior of the Cu135 cluster presents new pattern, its melting behaviors show similar to the bulk, there is definitive melting point (791K). Stable and particular surface structures of Cu135 cluster, which is identical structure with C60 cluster, play important role. The simulation results also show there is bigger internal strain in the Cu135 cluster and lower surface energy at 300K, and the internal strain gets release by the volume of the Cu135 cluster expanding with temperature rising.

Keywords: Nanocluster, molecular dynamics, simulation, melting characteristics, radical density distribution peaks, truncated icosahedral Cu135 cluster, internal strain, surface energy