Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (08): 1477-1480.doi: 10.3866/PKU.WHXB20080825

• ARTICLE • Previous Articles     Next Articles

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;

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


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