物理化学学报 >> 2007, Vol. 23 >> Issue (06): 873-876.doi: 10.3866/PKU.WHXB20070615

研究论文 上一篇    下一篇

CnAl (n=2-11)团簇的结构特征与稳定性

王艳宾; 马文瑾; 张静 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:2006-10-30 修回日期:2007-02-13 发布日期:2007-06-04
  • 通讯作者: 马文瑾;武海顺 E-mail:ma_w_j@163.com; wuhs@dns.sxtu.edu.cn

Structure Characteristics and Stability of CnAl (n=2-11) Clusters

WANG Yan-Bin; MA Wen-Jin; ZHANG Jing; WU Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China

  • Received:2006-10-30 Revised:2007-02-13 Published:2007-06-04
  • Contact: MA Wen-Jin; WU Hai-Shun E-mail:ma_w_j@163.com; wuhs@dns.sxtu.edu.cn

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.

关键词: CnAl团簇, 基态结构, 密度泛函理论, 稳定性

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.

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

MSC2000: 

  • O641