纳米铜团簇凝结规律的分子动力学研究

采用分子动力学方法对包含147，309和561个原子数的液态纳米铜团簇凝结过程进行模拟研 究，结果表明降温速率及团簇原子数对凝结得到常温下的固态团簇结构有重要影响：在模拟 时间内，降温速度越慢，团簇原子数越少，凝结得到铜团簇越倾向生成二十面体结构，反之 则倾向生成面心立方结构.同时探讨了该现象的物理机理. 关键词： 铜团簇 凝结 结构 分子动力学

Freezing of Cu nanoclusters studied by molecular dynamics simulation

Freezing processes of liquid Cu nanoclusters with atoms of 147,309 and 561 are performed by means of molecular dynamics,which show that the structures of the obtained solid nanoclusters at room temperature are governed by the cooling rate and the clusters' sizes: the smaller clusters and the slower cooling rate bring the icosahedra structures more favorably, and contrarily, for the larger clusters and the faster cooling rate,the face centered cubic structures will be expected in our simulation time. The physical mechanisms of this phenomenon are also discussed in this paper.