| 铜微团簇及其离子的结合能和异构体 |
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| 引用本文： | 汪珊珊,贾艳辉,李公平.铜微团簇及其离子的结合能和异构体[J].甘肃科学学报,2009,21(3):53-56. |
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| 作者姓名： | 汪珊珊 贾艳辉 李公平 |
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| 作者单位： | 兰州大学,核科学与技术学院,甘肃,兰州,730000 |
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| 基金项目： | 国家自然科学基金资助项目 |
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| 摘 要： | 采用了相对论有效原子实势模型（RECP），在密度泛函方法（DFT）下，使用量化计算软件Gaussian03进行模拟计算，研究了铜微团簇Cun（n=2～10）及其正负一价离子在稳态下的结合能，并对铜微团簇Cun出现异构体的临界原子数n进行了寻找，发现当，n≤4时团簇结构是唯一的，不存在异构体，当n=5时团簇开始出现异构体．
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| 关 键 词： | 结合能 异构体 铜微团簇 |
Binding Energy and Isomers of Cu Micro-clusters and Their Ions |
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| WANG Shan-shan,JIA Yan-hui,LI Gong-ping.Binding Energy and Isomers of Cu Micro-clusters and Their Ions[J].Journal of Gansu Sciences,2009,21(3):53-56. |
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| Authors: | WANG Shan-shan JIA Yan-hui LI Gong-ping |
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| Institution: | WANG Shan-shan,JIA Yan-hui,LI Gong-ping(School of Nuclear Science and Technology,Lanzhou University,Lanzhou 730000,China) |
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| Abstract: | We calculated the structures and binding energies of Cu micro-clusters Cun(n=2~10),Cu+n(n=2~10)and Cu-n(n=2~10) under their stable states using the quantum computational software of Gaussian03,by the Relativistic Effective Core Potential(RECP) and Density Function Theory(DFT).On the other hand,we searched the critical cluster which began to produce isomers.We discovered that,from Cu2 to Cu4,each cluster has only one structure and isomers began to appear from the cluster of Cu5. |
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| Keywords: | binding energy isomer Cu micro-cluster |
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