Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (05): 1396-1400.doi: 10.3866/PKU.WHXB20100513

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

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

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