摘要
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，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，且处于链状结构两端的键长稍短，原子向内部收缩。环状稳定结构均为一个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。
Density Functional Theory （DFT） with B3LYP method at 6-31G^＊ level was employed to investigated the geometries and vibrational frequencies of Bn （n=2-8） clusters. The results showed that most structures of Bn micro-clusters are planar forms. Planar configurations contain chain-like and ring-like forms. And all atoms of chain structure with contracting to internal contraction are in the same plane, and the bond length at the ends of chain structure becomes slightly shorter. Cyclic stable structure is a n ring center with a coordinated boron atoms. Based on the combination of average atomic ground state structure of the energy and energy calculation two times difference,n is odd cluster more stable.
