| C_nAl~+小团簇结构的几何特征与稳定性 |
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| 引用本文： | 马文瑾,宋翔,张献明,武海顺.C_nAl~+小团簇结构的几何特征与稳定性[J].物理化学学报,2010,26(5):1396-1400. |
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| 作者姓名： | 马文瑾 宋翔 张献明 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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| 基金项目： | 国家自然科学基金，山西省高校科技项目 |
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| 摘 要： | 采用密度泛函理论(DFT)的B3LYP方法,研究了CnAl+(n=2-12)团簇的几何结构与电子性质.在6-311++G**水平上对CnAl+(n=2-12)团簇进行了几何构型优化和振动频率计算.结果表明,CnAl+团簇的基态结构为Al原子与Cn链端基配位形成的直线或折线形结构,以及Al原子与Cn环上1个C原子端位相连或打开Cn环与2个C原子相连形成的环状结构.分子总的平均键长随着n的增大逐渐趋于定值(0.138nm).通过对基态结构的能量分析,得到了CnAl+团簇的稳定性信息.
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| 关 键 词： | 密度泛函理论 CnAl+团簇 基态结构 稳定性 |
| 收稿时间： | 2009-11-02 |
| 修稿时间： | 2010-03-30 |
Structural Characteristics and Stability of C_nAl~+ Small-Size Clusters |
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| MA Wen-Jin SONG Xiang ZHANG Xian-Ming WU Hai-Shun.Structural Characteristics and Stability of C_nAl~+ Small-Size Clusters[J].Acta Physico-Chimica Sinica,2010,26(5):1396-1400. |
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| Authors: | MA Wen-Jin SONG Xiang ZHANG Xian-Ming 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 geometric and electronic properties of CnAl+(n=2-12) clusters were investigated using the B3LYP method of density functional theory(DFT).Structural optimization and frequency analyses were performed with the 6311++G** basis set.Calculation results showed that the ground state of the CnAl+ clusters was a linear or polyline structure with a terminal aluminum atom,and an aluminum atom was inserted into the Cn ring to form a new ring structure or an aluminum atom bonded to one side of the monocyclic Cn ring... |
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| Keywords: | Density functional theory CnAl+clusters Ground state structure Stability |
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