纳米铜团簇凝结规律的分子动力学研究  

Freezing of Cu nanoclusters studied by molecular dynamics simulation

作　　者：杨全文[1] 朱如曾[1] 

机构地区：[1]中国科学院力学研究所非线性力学国家重点实验室,北京100080

出　　处：《物理学报》2005年第9期4245-4250,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10172088);中国科学院知识创新工程重要方向(批准号:KJCX2SWL2)资助的课题.~~

摘　　要：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.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 nanoelusters 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.

关 键 词：铜团簇 凝结 结构 分子动力学 动力学研究 纳米 面心立方结构 模拟研究 原子数 团簇结构 

分 类 号：TB383[一般工业技术—材料科学与工程]