| 铜团簇Cun(n=2-60)的基态能量与几何结构的Monte Carlo模拟 |
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| 引用本文： | 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):515-519. |
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| 作者姓名： | 张梅玲 李公平 郭向云 |
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| 作者单位： | 1. 兰州大学现代物理系,兰州,730000
2. 中国科学院山西煤炭化学研究所,煤转化国家重点实验室,太原,030001 |
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| 基金项目： | 国家自然科学基金(批准号:10375028);煤转化国家重点实验室开放基金 |
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| 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.
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| 关 键 词： | 结构和能量 铜团簇 蒙特卡洛方法 嵌入原子势 |
| 文章编号： | 1000-0364（2005）03-0515-05 |
| 收稿时间： | 2004-10-10 |
| 修稿时间： | 2004-10-10 |
Ground Energy and Geometric Structure of Cun(n=2-60) Studied by the Monte Carlo Method |
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| ZHANG Mei-ling,LI Gong-ping,GUO Xiang-yun.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):515-519. |
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| Authors: | ZHANG Mei-ling LI Gong-ping GUO Xiang-yun |
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| 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. |
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| Keywords: | Structure and energy Copper cluster Monte Carlo Method Embedded-Atoms Method |
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