Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (01): 35-39.doi: 10.3866/PKU.WHXB20030109

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Melting of Au Nanoclusters by Molecular Dynamics Simulation

Zhang Yan-Ning;Wang Li;Bian Xiu-Fang   

  1. The Key Laboratory of Liquid Structure and Heredity of Materials,Ministry of Education, Shandong University, Jinan 250061
  • Received:2002-05-16 Revised:2002-07-05 Published:2003-01-15
  • Contact: Zhang Yan-Ning

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