东北大学学报（自然科学版）

东北大学学报(自然科学版) ›› 2009, Vol. 30 ›› Issue (6): 909-912.DOI: -

• 论著 • 上一篇    

Cu_(59)团簇在升温过程中结构变化的分子动力学研究

张林;孙海霞;   

  1. 东北大学理学院;
  • 收稿日期:2013-06-22 修回日期:2013-06-22 出版日期:2009-06-15 发布日期:2013-06-22
  • 通讯作者: Zhang, L.
  • 作者简介:-
  • 基金资助:
    国家自然科学基金资助项目(50572013);;

Molecular dynamics study on structural change of a Cu59 cluster during heating

Zhang, Lin (1); Sun, Hai-Xia (1)   

  1. (1) School of Sciences, Northeastern University, Shenyang 110004, China
  • Received:2013-06-22 Revised:2013-06-22 Online:2009-06-15 Published:2013-06-22
  • Contact: Zhang, L.
  • About author:-
  • Supported by:
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摘要： 应用基于嵌入原子势的分子动力学方法研究了一个Cu59团簇在升温过程中由固态转变为熔体的结构演化过程.根据由原子密度分布函数确定的4个壳层内原子局域结构随温度升高所发生变化的分析表明,在升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.首先在团簇内部形成由13个原子组成的近二十面体结构,继之各壳层内的原子结构逐渐变得无序,并最终形成原子分布于3个壳层内的处于熔融状态的Cu59团簇.

关键词: 铜团簇, 分子动力学, 计算机模拟, 表面, 相变

Abstract: The structural change in a Cu59 cluster from solid-state to melt during heating was investigated with the molecular dynamics simulations based on embedded-atom potential. Analyzing the local change in atomic structure in the 4 shells, which are determined by the atomic density distribution function with rising temperature, it was found that the Cu59 cluster structure changed in 3 stages due to the continuous interatomic position interchange during heating. First, a near-icosahedral structure takes place, which is composed of thirteen atoms and formed inside the cluster. Then, the atomic structure within every shell gradually changes disorderly. Finally, the molten-state Cu59 cluster is formed, of which the atoms are distributed within 3 shells.

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