物理化学学报 >> 2010, Vol. 26 >> Issue (05): 1396-1400.doi: 10.3866/PKU.WHXB20100513

量子化学及计算化学 上一篇    下一篇

CnAl+小团簇结构的几何特征与稳定性

马文瑾, 宋翔, 张献明, 武海顺   

  1. 山西师范大学化学与材料科学学院, 山西 临汾 041004
  • 收稿日期:2009-11-02 修回日期:2010-01-07 发布日期:2010-04-29
  • 通讯作者: 马文瑾, 武海顺 E-mail:ma_w_j@163.com; wuhs@dns.sxtu.edu.cn

Structural Characteristics and Stability of CnAl+ Small-Size Clusters

MA Wen-Jin, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China
  • Received:2009-11-02 Revised:2010-01-07 Published:2010-04-29
  • Contact: MA Wen-Jin WU Hai-Shun E-mail:ma_w_j@163.com; wuhs@dns.sxtu.edu.cn

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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(0.138 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.

关键词: 密度泛函理论, CnAl+团簇, 基态结构, 稳定性

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 6-311++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. With an increase in n, the total average molecular bond length gradually approached 0.138 nm. We obtained stability information by an energy analysis of the ground state.

Key words: Density functional theory, CnAl+ clusters, Ground state structure, Stability

MSC2000: 

  • O641