| Quantum Chemical Study on the Structural Characteristics and Stability of AlS_n~± Clusters |
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| 引用本文： | 赵果香,杨丽君,王艳芳,马文瑾.Quantum Chemical Study on the Structural Characteristics and Stability of AlS_n~± Clusters[J].结构化学,2014,33(5):661-668. |
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| 作者姓名： | 赵果香 杨丽君 王艳芳 马文瑾 |
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| 基金项目： | supported by the Natural Science Foundation of Shanxi Province（No.2012011009-4） |
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| 摘 要： | The geometric configurations and electronic structures of AlSn ±(n = 1~10) clusters were studied by the B3LYP(DFT) method at the 6-311G** level. The changing rules of the ground state structure features, charge transfer and bonding characteristics of the aluminum-sulfur doped clusters were discussed in detail. The ground states of AlSn ±(n 2) are all AlcoreSshell planar or solid double ring structures formed by inserting one Al atom to the Sm and Sn-m(mn) rings at the same time. Their molecular orbitals are mainly composed of Al s- and p-states mixed with S p-states. Finally, the stabilities of AlSn ± clusters have been obtained by analyzing the energy of the ground state structures.
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| 关 键 词： | DFT AlSn ± cluster ground state structure stability |
Quantum Chemical Study on the Structural Characteristics and Stability of AlS_n~± Clusters |
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| ZHAO Guo-Xiang
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YANG Li-Jun
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WANG Yan-Fang
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MA Wen-Jin.Quantum Chemical Study on the Structural Characteristics and Stability of AlS_n~± Clusters[J].Chinese Journal of Structural Chemistry,2014,33(5):661-668. |
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| Authors: | ZHAO Guo-Xiang YANG Li-Jun WANG Yan-Fang MA Wen-Jin |
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| Institution: | School of Chemistry and Material Science, Shanxi Normal University, Linfen, Shanxi 041004, China |
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| Abstract: | DFT,AlSn ± cluster,ground state structure,stability |
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| Keywords: | DFT AlSn ± cluster ground state structure stability |
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