Monte Carlo simulation of the melting behavior of Au147 cluster supported on graphite

The melting behavior of Au₁₄₇ cluster supported on graphite and the effect of metal-substrate interaction on the cluster structure were studied by the Monte Carlo simulation. An icosahedra Au cluster and AB-stack graphite was first built, and then the melting process was investigated by recording the cluster structure of each state. The results show that the Au cluster begins to melt from exterior to interior with increasing temperature, and generates a two-dimension island structure. The strong interactions between metal and graphite can make Au atoms monolayered disperse on the graphite surface. Moreover, the enhancement of interaction can lead to a close attachment of metal atoms to the substrate.