| Geometries,stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study |
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| 作者姓名： | 陈冬冬 邝小渝 赵亚儒 邵鹏 李艳芳 |
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| 作者单位： | Institute of Atomic and Molecular Physics, Sichuan University |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 10974138). |
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| 摘 要： | We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n = 1, 2, . . . , 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n = 4.
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| 关 键 词： | AunBe clusters geometrical configuration density functional method |
| 收稿时间： | 2010-11-22 |
Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study |
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| Chen Dong-Dong,Kuang Xiao-Yu,Zhao Ya-Ru,Shao Peng and Li Yan-Fang.Geometries,stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study[J].Chinese Physics B,2011,20(6):63601-063601. |
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| Authors: | Chen Dong-Dong Kuang Xiao-Yu Zhao Ya-Ru Shao Peng and Li Yan-Fang |
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| Affiliation: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| Abstract: | We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n=1, 2, ..., 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n=4. |
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| Keywords: | AunBe clusters geometrical configuration density functional method |
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