物理化学学报 >> 2008, Vol. 24 >> Issue (08): 1477-1480.doi: 10.3866/PKU.WHXB20080825

研究论文 上一篇    下一篇

CnAl2 (n=1-10)团簇的结构特征与稳定性

马文瑾; 张献明; 许小红; 王艳宾; 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:2008-01-17 修回日期:2008-03-25 发布日期:2008-08-06
  • 通讯作者: 马文瑾; 武海顺 E-mail:cailiao@dns.sxnu.edu.cn;wuhs@mail.sxnu.edu.cn

Structure Characteristics and Stability of CnAl2 (n=1-10) Clusters

MA Wen-Jin; ZHANG Xian-Ming; XU Xiao-Hong; WANG Yan-Bin; WU Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China
  • Received:2008-01-17 Revised:2008-03-25 Published:2008-08-06
  • Contact: MA Wen-Jin; WU Hai-Shun E-mail:cailiao@dns.sxnu.edu.cn;wuhs@mail.sxnu.edu.cn

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.

关键词: CnAl2团簇, 基态结构, 密度泛函理论, 稳定性

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.

Key words: CnAl2 clusters, Ground state structure, Density functional theory, Stability

MSC2000: 

  • O641