Abstract: We present a detailed molecular dynamics study of the melting of Au nanoclusters with up to 8628 atoms within the framework of the embedded atom method(EAM). The simulation indicates that there exists a mesoscale nanocrystal regime in metal nanoclusters. The predicted thermodynamics properties for Au nanoclusters above 456 atoms show a linear dependence on the cluster size, whereas the melting begins from the surface of the clusters with a melting point at Tmb－Tmc(N)＝aN(－1/3). In addition, the cluster size, surface energy as well as the average root-mean-square displacement (RMSD) of the clusters in the intermediate regime have been investigated.

Key words: Molecular dynamics simulation, Au nanoclusters, Melting process