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采用密度泛函理论(DFT)的B3LYP方法,在6-31G和6-311+G(3df)水平上对CnB(n=1～6)团簇及其阴离子和阳离子的几何构型和电子结构进行了优化和振动频率计算.得到了CnB(n=1～6)团簇的电离能,绝热电子亲合势以及CnBδ(δ=0,±1)团簇的能隙.结果表明CnB-(n=1～6)团簇的基态构型均为线形,这与等电子的Cn簇合物的结构是一致的;CnB(n=1～6)团簇的基态构型中,除C2B为不对称的三角形,C6B为具有C2v对称性的环状结构外,其余均为线形结构.阳离子团簇中n=2、3、6的基态结构具有C2v对称性外,其它几个均为线形结构.从几何参数和振动频率上发现,采用密度泛函B3LYP方法在6-311+G(3df)和6-31G两种基组上计算得到的键长参数和振动频率非常接近,说明B3LYP方法在计算CnB簇合物结构参数上对于基组的选择是不太敏感的.通过对CnB(n=1～6)的光电子能谱性质的研究发现,C4B容易获得一个电子形成阴离子团簇,但失去一个电子是很困难的,这与实验上观测到的结果非常吻合.
The geometry and electronic structure of CnB (n = 1-6) clusters, their anions and cations at 6-31G and 6-311 + G (3df) levels were studied by using B3LYP method of density functional theory (DFT) (N = 1 ~ 6) clusters were obtained, and the energy gap of CnBδ (δ = 0, ± 1) clusters was obtained.The results show that CnB- ( n = 1 ~ 6). The ground state configurations of all the clusters are linear, which is consistent with the structure of the electronic Cn cluster. In the ground state configuration of CnB (n = 1-6) Asymmetric triangle, C6B is C2v symmetry of the ring structure, the rest are linear structure.Cationic clusters n = 2, 3, 6 of the ground state structure has C2v symmetry, the other several are linear structure From the geometrical parameters and vibrational frequencies, it is found that the bond length parameters and the vibrational frequencies calculated by the B3LYP method are very close to each other on the 6-311 + G (3df) and 6-31G basis sets, indicating that the B3LYP method Calculating the structural parameters of CnB cluster is less sensitive to the choice of base group.Based on the photoelectron spectroscopic properties of CnB (n = 1-6), it is found that C4B can easily obtain an electron-forming anion cluster, however, It is very difficult to lose one electron, which is in good agreement with the experimentally observed result.