CnAl^＋小团簇结构的几何特征与稳定性
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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| Published in | Wuli huaxue xuebao Vol. 26; no. 5; pp. 1396 - 1400 |
|---|---|
| Main Author | |
| Format | Journal Article |
| Language | Chinese |
| Published |
山西师范大学化学与材料科学学院,山西,临汾,041004
2010
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1000-6818 |
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| Abstract | 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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| AbstractList | O641; 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(0.138 nm).通过对基态结构的能量分析,得到了CnAl+团簇的稳定性信息. 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. |
| Author | 马文瑾 宋翔 张献明 武海顺 |
| AuthorAffiliation | 山西师范大学化学与材料科学学院,山西临汾041004 |
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| Keywords | Stability 密度泛函理论 Ground state structure 稳定性 Density functional theory CnAl+clusters CnAl+团簇 基态结构 |
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| Title | CnAl^＋小团簇结构的几何特征与稳定性 |
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