Molecular dynamics simulation of thermodynamical properties of copper clusters |
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| Authors: | Wu Zhi-Min Wang Xin-Qiang and Yang Yuan-Yuan |
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| Affiliation: | 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 100080, China |
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| 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. |
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| Keywords: | Copper Cluster Thermodynamical Properties Molecular Dynamics |
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