| CnAl (n=2-11)团簇的结构特征与稳定性 |
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| 引用本文： | 王艳宾,马文瑾,张静,武海顺.CnAl (n=2-11)团簇的结构特征与稳定性[J].物理化学学报,2007,23(6):873-876. |
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| 作者姓名： | 王艳宾 马文瑾 张静 武海顺 |
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| 作者单位： | School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China |
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| 摘 要： | 采用密度泛函理论(DFT)的B3LYP方法, 在6-311++G**水平上对CnAl(n=2-11)团簇的几何构型和电子结构进行了结构优化和振动频率计算. 结果表明, n=2的CnAl团簇基态结构为Al原子与两个C原子相连形成的环状结构, n=3-11均为Al原子端基配位的线状结构. 通过对基态结构的能量分析, 得到了n为偶数的CnAl团簇比n为奇数团族稳定的结论.
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| 关 键 词： | CnAl团簇 基态结构 密度泛函理论 稳定性 |
| 收稿时间： | 2006-10-30 |
| 修稿时间： | 2006-10-302007-02-13 |
Structure Characteristics and Stability of CnAl (n=2-11) Clusters |
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| WANG Yan-Bin,MA Wen-Jin,ZHANG Jing,WU Hai-Shun.Structure Characteristics and Stability of CnAl (n=2-11) Clusters[J].Acta Physico-Chimica Sinica,2007,23(6):873-876. |
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| Authors: | WANG Yan-Bin MA Wen-Jin ZHANG Jing WU Hai-Shun |
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| Institution: | School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China |
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| Abstract: | The density functional theory (DFT) method was used to investigate the geometries, electronic structures, and frequencies of CnAl (n=2-11) clusters. At the B3LYP/6-311 G** level, the ground state of C2Al was a planar structure while other CnAl (n=3-11) were linear structures with terminal aluminum atom. The energetic analysis showed that CnAl clusters with even n were more stable than those with odd n. |
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| Keywords: | CnAl clusters Ground state structure Density functional theory Stability |
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