摘要
采用微正则分子动力学方法模拟了原子数N=80的7种Au-Ag合金团簇(按原子数比例不同),得到团簇势能随温度变化关系.结果表明,降温速度对团簇结构的势能影响很大,冷却速度较慢的情况下,形成的团簇势能较低,结构相对稳定.采用相同的降温速度模拟了N=144的7种Au-Ag合金团簇的这种稳定结构,得出各种原子数比例不同的合金团簇的稳定结构具有一定的相似性.
The solidifying processes of Au-Ag alloy nanoclusters （ N = 80 and 144） have been investigated by means of micronormal molecular dynamics simulation technique. The curves of potential energies varying with the temperature are obtained. And the steady structures of clusters are found when the descending speed of temperature is slow. To understand the micro-mechanism for the stabilization of the Au-Ag alloy nanoclusters＇structure, seven Au-Ag alloy nanoclusters have been simulated. A conclusion is obtained that there are some resemblances in the steady structures of alloy clusters with different ratios of atoms.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2006年第3期308-311,共4页
Journal of Sichuan Normal University（Natural Science）
基金
重庆市中青年骨干教师资助项目
关键词
合金团簇
结构
分子动力学模拟
Alloy nanoclusters
Structure
Molecular dynamics simulation
