Melting of Cu nanoclusters by molecular dynamics simulation

We present a detailed molecular dynamics study of the melting of copper nanoclusters with up to 8628 atoms within the framework of the embedded-atom method. The finding indicates that there exists an intermediate nanocrystal regime above 456 atoms. The linear relation between the cluster size and its thermodynamics properties is obeyed in this regime. Melting first occurs at the surface of the clusters, leading to T-m,T-N = T-M,T-Bulk - alphaN(-1/3), dropping from T-m,T-Bulk = 1360 K to T-m,T-456 = 990 K. In addition, the size, surface energy as well as the root mean square displacement (RMSD) of the clusters in the intermediate regime have been investigated. (C) 2003 Elsevier Science B.V. All rights reserved.