中国物理B ›› 2007, Vol. 16 ›› Issue (2): 405-410.doi: 10.1088/1009-1963/16/2/020

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Molecular dynamics simulation of thermodynamical properties of copper clusters

王新强1, 杨媛媛1, 毋志民2   

  1. (1)Department of Physics, College of Science, Chongqing University, Chongqing 400044, China; (2)Department of Physics, College of Science, Chongqing University, Chongqing 400044, China ;Beijing National Laboratory for Condensed Matter Physics, Institute of Physics Chinese Academy of Science, Beijing {\rm 100080, China
  • 收稿日期:2006-05-19 修回日期:2006-08-23 出版日期:2007-02-20 发布日期:2007-02-20

Molecular dynamics simulation of thermodynamical properties of copper clusters

Wu Zhi-Min(毋志民)a)b)†, Wang Xin-Qiang(王新强)a), and Yang Yuan-Yuan(杨媛媛)a)   

  1. a Department of Physics, College of Science, Chongqing University, Chongqing 400044, China; b Beijing National Laboratory for Condensed Matter Physics, Institute of Physics Chinese Academy of Science, Beijing 100080, China
  • Received:2006-05-19 Revised:2006-08-23 Online:2007-02-20 Published:2007-02-20

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摘要： The melting and freezing processes of CuN (N=180, 256, 360, 408, 500, 628 and 736) nanoclusters are simulated by using micro-canonical molecular dynamics simulation technique. The potential energies and the heat capacities as a function of temperature are obtained. The results reveal that the melting and freezing points increase almost linearly with the atom number in the cluster increasing. All copper nanoclusters have negative heat capacity around the melting and freezing points, and hysteresis effect in the melting/freezing transition is derived in CuN nanoclusters for the first time.

关键词: Copper Cluster, Thermodynamical Properties, Molecular Dynamics

Abstract: The melting and freezing processes of CuN (N=180, 256, 360, 408, 500, 628 and 736) nanoclusters are simulated by using micro-canonical molecular dynamics simulation technique. The potential energies and the heat capacities as a function of temperature are obtained. The results reveal that the melting and freezing points increase almost linearly with the atom number in the cluster increasing. All copper nanoclusters have negative heat capacity around the melting and freezing points, and hysteresis effect in the melting/freezing transition is derived in CuN nanoclusters for the first time.

Key words: Copper Cluster, Thermodynamical Properties, Molecular Dynamics

中图分类号:  (Phase transitions in clusters)

  • 36.40.Ei
31.15.xv (Molecular dynamics and other numerical methods)