| CnAl2 (n=1-10)团簇的结构特征与稳定性 |
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| 引用本文： | 马文瑾,张献明,许小红,王艳宾,武海顺. CnAl2 (n=1-10)团簇的结构特征与稳定性[J]. 物理化学学报, 2008, 24(8): 1477-1480. DOI: 10.3866/PKU.WHXB20080825 |
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| 作者姓名： | 马文瑾 张献明 许小红 王艳宾 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6-311G*水平上对CnAl2 (n=1-10)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, 富铝的CAl2团簇基态结构为折线型面状结构, 多碳和双聚体的CnAl2团簇基态结构均为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CnAl2团簇比n为奇数稳定的结论.
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| 关 键 词： | CnAl2团簇 基态结构 密度泛函理论 稳定性 |
| 收稿时间： | 2008-01-17 |
| 修稿时间： | 2008-03-25 |
Structure Characteristics and Stability of CnAl2 (n=1-10) Clusters |
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| MA Wen-Jin,ZHANG Xian-Ming,XU Xiao-Hong,WANG Yan-Bin,WU Hai-Shun. Structure Characteristics and Stability of CnAl2 (n=1-10) Clusters[J]. Acta Physico-Chimica Sinica, 2008, 24(8): 1477-1480. DOI: 10.3866/PKU.WHXB20080825 |
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| Authors: | MA Wen-Jin ZHANG Xian-Ming XU Xiao-Hong WANG Yan-Bin WU Hai-Shun |
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| Affiliation: | 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) was used to investigate the geometries, electronic structures, and frequencies of CnAl2 (n=1-10) clusters. At B3LYP/6-311G* level, the ground state of CAl2 was a planar structure while other CnAl2 clusters were linear structures with terminal aluminum atom. The energetic analysis showed that CnAl2 clusters with even n were more stable than those with odd n. |
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| Keywords: | CnAl2 clusters Ground state structure Density functional theory Stability |
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