%A WANG Li-Jiang; ZHANG Cong-Jie; WU Hai-Shun
%T Structure, Stability and Spectra of C_{n}B^{δ}(δ=0, ±1; n=1～6) Clusters
%0 Journal Article
%D 2005
%J Acta Phys. -Chim. Sin.
%R 10.3866/PKU.WHXB20050304
%P 244-249
%V 21
%N 03
%U {https://www.whxb.pku.edu.cn/CN/abstract/article_26180.shtml}
%8 2005-03-15
%X Using density functional theory associated with B3LYP method with 6-31G* and 6-311＋G(3*df*) basis sets, the optimization of the geometries and electronic structures and the calculation of frequencies for C_{n}B^{δ}(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 C_{n}B^{δ}(δ=0, ±1) were obtained. The results show that the ground state structures of C_{n}B^{－}(n=1～6) clusters are linear as C_{n} clusters due to their isoelectrons. For C_{n}B (n=1～6) clusters, the ground state structure of C_{2}B is asymmetric triangle and C_{6}B is C_{2v} symmetry planar monocycle, while the other clusters are linear.C_{2}B^{＋} ,C_{3}B^{＋}and C_{6}B^{＋} are C_{2v} symmetry in C_{n}B＋(n=1～6) clusters. From the geometrical parameters and vibrational frequencies of boron-carbon clusters from 6-311＋G(3*df*) 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 C_{n}B(n=1～6) clusters indicates that C_{4}B is easy to accept one electron and difficult to lose one electron, which is in good agreement with the experimental result.