应用分子动力学研究了一个熔融Cu55团簇冷却过程中变为二十面体的结构变化. 根据原子密度分布函数和对分布函数随温度变化的分析表明, 在降温过程中由于原子之间连续地交换位置, 团簇结构发生了三个阶 段的变化: 首先形成三壳层结构, 继之初步形成四壳层结构, 并在团簇内部开始形成由13个原子组成的二十面 体结构, 最终形成原子分布于4个壳层内具有二十面体结构的Cu$_{55}$团簇. 模拟中由原子密度分布函数确定了不同壳层的原子位置.
Structural changes of a molten Cu cluster containing 55 atoms on cooling have been investigated by employing molecular-dynamics simulations. Through microstructure analysis on pair distribution functions and atom density functions, the simulations show that the structural changes involve in three stages owing to the continuous interchange positions among atoms. In the beginning of the changes, a three-shells structure is formed in this cluster. Then, atoms in this cluster distribute in four shells, and meantime thirteen atoms in the inner part of this cluster form an icosahedron. Finally, the icosahedral structure including fifty-five atoms of this cluster is constructed. In this modeling, the shells are determined by atom density functions.
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