CAJ | 학술논문

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。
본문채용밀도범함이론（DFT）중적B3LYP방법，재6－31G*수평상대Bn（n＝2－8）단족적각충가능적궤하구형화전자결구진행료우화화진동빈솔계산，득도료다개평형구형。결과표명，Bn미단족적은정결구대부분위평면결구，지유겁소수입체결구속우기태은정결구。평면결구우분위련상화배상결구량충，련상결구적소유원자균처우동일평면，이차처우련상결구량단적건장초단，원자향내부수축。배상은정결구도시일개n원배중심유일개배위적붕원자。통과대기태결구적평균원자결합능화능량이차차분적계산，득도n위기수시단족교위은정。
Density Functional Theory (DFT) with B3LYP method at 6-31G*level was used to study the geom-etries and vibrational frequencies of Bn ( n=2-8) clusters.Our results showed that most structures of Bn micro-clusters are planar forms, only a handful of three-dimensional structures are stable ground state structures. Planar configurations contain chain-like and ring-like forms.The chain-like structure is that all atoms are in same planar, and bonds of chain’ s ends are short than middle’ s.All of ring-like stable structures are n-1 atoms a-round one atom in a circle.It that the clusters of n as odd number are more stable than others is found by calcu-lating an average of the ground state binding energy of atoms and the second difference.