Pt-Au合金团簇热力学性质分子动力学模拟研究

A molecular dynamics study on Pt-Au alloy clusters of thermodynamic properties

采用分子动力学方法和原子嵌入法模型势模拟了Pt原子和Au原子合金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组分的关系,发现不同组分纳米团簇的熔点不是单调变化的,同时均出现了负热容现象.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 gold and platinum nanoclusters containing different atoms were simulated by using molecular dynamics.The relationship between the melting point and the combination of the clusters was studied and found that the melting point do not decrease monotonically with cluster combination.The results indicate that all the nanoclusters have negative heat capacity around the melting points.The reason of leading to this phenomenon analyzed by computers.