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)
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
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.
Received: 19 May 2006
Revised: 23 August 2006
Accepted manuscript online:
Wu Zhi-Min(毋志民), Wang Xin-Qiang(王新强), and Yang Yuan-Yuan(杨媛媛) Molecular dynamics simulation of thermodynamical properties of copper clusters 2007 Chinese Physics 16 405
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