Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (11): 2042-2046.doi: 10.3866/PKU.WHXB20081118

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Molecular Dynamics Simulation on Melting of Metal Cluster with Small Size

CHEN Ying; WANG Xiu-Ying; ZHAO Jun-Qing   

  1. School of Science, Shandong Jianzhu University, Jinan 250101, P. R. China
  • Received:2008-04-21 Revised:2008-08-17 Published:2008-11-10
  • Contact: CHEN Ying

Abstract: The melting processes of little size metal clusters were simulated by molecular dynamics method. The atomic interaction was described by embedded atommethod (EAM). The root-mean-square (rms) bond length fluctuation and heat capacity versus temperature in heating were calculated. The melting processes of face centered cubic (FCC) Au clusters with 55 and 56 atoms are very similar. But those FCCCu clusters with same size show different trends. Cu55 and Cu56 clusters have structure transitions from FCC structures to icosahedrons during heating processes. Due to one more atom than Cu55 on surface, Cu56 has a pre-melting process. The heat capacity curve of Cu56 has also one more peak than that of Cu55. All the results show that the small cluster’s solid-liquid transition of the small clusters depends on atomtype, structure, and atomnumber of the cluster.

Key words: Cluster, Melting, Molecular dynamics simulation