铜、银及铂原子纳米团簇熔点随尺寸非单调变化的分子动力学模拟研究

Molecular Dynamics Study on the Non-monotonous Size-dependence of the Melting Temperatures of Silver,Copper and Platinum Nanoclusters

采用分子动力学方法和原子嵌入法模型势模拟了铜原子、银原子及铂原子纳米团簇的熔化过程,研究了这些金属原子纳米团簇熔点与团簇尺寸的关系,发现各自在小于一定数目原子的金属纳米团簇的熔点不再随尺寸的变小而单调下降,通过对各种团簇溶化前后结构的比较研究,分析了导致这种现象的原因。

The melting processes of copper, silver and platinum nanoclusters containing up to hundreds atoms were simulated by using molecular dynamics. The relationship between the melting point and the size of the dusters was studied, and it is found that the melting point did not decrease monotonically with cluster size when the clusters size was small enough. The reason for leading to this phenomenon was analyzed by computer.