铜、银和铂原子纳米团簇负热容现象的分子动力学模拟研究

Molecular dynamics simulations on the negative heat capacities of Cu, Ag and Pt nanoclusters

本文采用微正则分子动力学方法模拟研究了铂、铜和银原子纳米团族从固态到液态的熔化过程,得到热容量随温度变化关系,结果表明这三种金属纳米团簇在熔化过程中均出现了负热容现象,并通过对团簇热能随温度的变化关系以及团簇原子数径向分布的分析,探讨了产生负热容现象的微观机制。

The melting processes of Cun, Agn and Ptn nanoclusters have been investigated by means of microeanonical molecular dynamics simulation technique. The curves of the potential energies and the heat capacities changing with temperature are obtained. It is found that all of these nanoclusters have negative heat capacity around melting temperatures.