摘要
通过计算团簇内原子时间平均势能的特性以及对团簇瞬时结构的分析,发现团簇的融化过程较对称团簇而言具有一些新的特征,团簇的融化过程可以分为多个过程。第1阶段的融化涉及团簇表面多个原子(14个原子),其余4个原子则处于准固态;第2阶段涉及表面全部原子,但此时有2个位置上原子逗留时间较长;第3阶段表面的原子全部开始了快速的换位;最后一个阶段中,产生了包括团簇内部原子在内的结构异构化过程。
Through calculating the values of the atomic time average potential in the cluster and the analysis of the instantaneous structures, some new features of the melting processes are found in comparison to the high-symmetry cluster. The melting processes can be divided into several steps. The first stage involves the majority of the surface atoms （14 atoms）. The residual 4 atoms remain in a quasi-solid. Then all the atoms in the surface of the cluster take part in the melting process, but there are two sites where the atoms stay for a relalively long time. The third stage corresponds to the frequent isomerizations involving all the surface atoms. Finally, all the atoms, including the inner atom of the cluster, begin an isomerization.
出处
《河北科技大学学报》
CAS
北大核心
2009年第2期95-98,共4页
Journal of Hebei University of Science and Technology
关键词
团簇
分子动力学
相对均方根键长涨落
cluster
molecular dynamics
the relative root-mean-squared pair separation fluctuatich
