Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (06): 873-876.doi: 10.3866/PKU.WHXB20070615

• ARTICLE • Previous Articles     Next Articles

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

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