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本文采用密度泛函理论(DFT)中的B3LYP方法,在6-31G*水平上对Bn(n=2-8)团簇的各种可能的几何构型和电子结构进行了优化和振动频率计算,得到了多个平衡构型.结果表明,Bn微团簇的稳定结构大部分为平面结构,只有极少数立体结构属于基态稳定结构.平面结构又分为链状和环状结构两种,链状结构的所有原子均处于同一平面,而且处于链状结构两端的键长稍短,原子向内部收缩.环状稳定结构都是一个n元环中心有一个配位的硼原子.通过对基态结构的平均原子结合能和能量二次差分的计算,得到n为奇数时团簇较为稳定.
In this paper, the various possible geometries and electronic structures of Bn (n = 2-8) clusters are optimized and the vibrational frequencies are calculated at the 6-31G * level using the B3LYP method in density functional theory (DFT) , A number of equilibrium configurations were obtained.The results show that most of the stable structures of Bn micro-clusters are planar structures, and only a few of the three-dimensional structures belong to the stable state of the ground state.The plane structure is divided into two types: chain and ring structure, All the atoms of the structure are in the same plane, and the bond length at both ends of the chain structure is slightly shorter and the atoms are contracted inwardly. The cyclic stable structure is a coordinated boron atom at the center of an n-membered ring. The average atomic binding energy and the energy of the second difference calculation, the n is odd when the cluster is more stable.