Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (03): 244-249.doi: 10.3866/PKU.WHXB20050304

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Structure, Stability and Spectra of CnBδ(δ=0, ±1; n=1~6) Clusters

WANG Li-Jiang; ZHANG Cong-Jie; WU Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004
  • Received:2004-07-20 Revised:2004-09-25 Published:2005-03-15
  • Contact: ZHANG Cong-Jie

Abstract: Using density functional theory associated with B3LYP method with 6-31G* and 6-311+G(3df) basis sets, the optimization of the geometries and electronic structures and the calculation of frequencies for CnBδ(δ=0,±1; n=1~6) clusters have been carried out. In addition, the detachment energy ,adiabatic electron affinities of CnB and energy gap of CnBδ(δ=0, ±1) were obtained. The results show that the ground state structures of CnB(n=1~6) clusters are linear as Cn clusters due to their isoelectrons. For CnB (n=1~6) clusters, the ground state structure of C2B is asymmetric triangle and C6B is C2v symmetry planar monocycle, while the other clusters are linear.C2B ,C3Band C6B are C2v symmetry in CnB+(n=1~6) clusters. From the geometrical parameters and vibrational frequencies of boron-carbon clusters from 6-311+G(3df) and 6-31G* basis sets, it was found that the B3LYP functional is less sensitive to the selection of the basis set in investigating the boron-carbon clusters. The photoelectron spectrum of CnB(n=1~6) clusters indicates that C4B is easy to accept one electron and difficult to lose one electron, which is in good agreement with the experimental result.

Key words: Carbon boron clusters, Density functional theory, Stucture and stability