原子与分子物理学报, 2005, 22 (3): 515, 网络出版: 2006-06-11
铜团簇Cun(n=2-60)的基态能量与几何结构的Monte Carlo模拟
Ground Energy and Geometric Structure of Cun(n=2-60) Studied by the Monte Carlo Method
摘要
采用蒙特卡洛(MC)方法和嵌入原子势(EAM)函数,研究了铜原子团簇的结构及其结合能.表明铜原子团簇在n值较小时,趋向于立体结构,而非平面结构;n＞13的铜团簇都是在正二十面体的基础上添加原子形成的,通过分析团簇的结构和能量之间的关系发现,如果添加原子后形成的Cun具有较高的对称性,那么这种铜团簇的结构就稳定.
Abstract
The Monte Carlo(MC) and Embedded-Atoms Method(EAM ) potential were employed to investigate the structures and binding energies of co pper clusters. It is showed that copper cluster tended to stereo construction b u t not planer construction. When n>13, copper clusters were formed by incre a sing atoms to icosahedral surface. By analyzing the structures of copper cluste rs, it was found that the Cu_n is stable as being higher symmetry.
张梅玲, 李公平, 郭向云. 铜团簇Cun(n=2-60)的基态能量与几何结构的Monte Carlo模拟[J]. 原子与分子物理学报, 2005, 22(3): 515. 张梅玲, 李公平, 郭向云. Ground Energy and Geometric Structure of Cun(n=2-60) Studied by the Monte Carlo Method[J]. Journal of Atomic and Molecular Physics, 2005, 22(3): 515.
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