邢超伟,陈楚,张军

• 1:新疆大学物理科学与技术学院

摘要(Abstract)：

本文采用分子动力学和Gupta势函数,对一个有中心缺陷的Pd_(54)团簇的熔化性质进行了模拟研究.考虑到团簇内核原子在团簇熔化过程中起重要作用,以及无缺陷内核比有缺陷内核要稳定,由此会导致Pd_(54)团簇出现两种不同的熔化行为.本研究中,在结构转变发生时,体系总能量的增加伴随着温度的降低,这通常表明出现了负热容.但是,对于Pd_(54)团簇,这种从有中心缺陷到有表面缺陷的结构转变过程是不可逆的.正是由于该结构转变的不可逆性,使得处于平衡态下的Pd_(54)在绝大多数时间内处在有较小波动的异构体上,这种势能的较小波动表明体系动能的波动也较校由此并不会产生d_(54)团簇的负热容现象.

关键词(KeyWords)： 负热容;分子动力学;熔化

Abstract:

Keywords:

基金项目(Foundation): Supported by The National Natural Science Foundation of P.R.China(10547010)

作者(Author): 邢超伟,陈楚,张军

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