中文摘要：

采用密度泛函理论（DFT）的B3LYP方法，在6-311G^＊水平上对BmN3（m=2-9）团簇的几何构型和电子结构进行了结构优化和振动频率计算．结果表明，BmN2团簇基态结构m≤3时为N原子插入B-B键中形成的线状结构；m〉3时为N原子插入Bm环中或Bm环上B-B键边桥配位形成的环状结构．通过对基态结构的能量分析，得到了BmN2（m=2-9）团簇的稳定性信息．

英文摘要：

The geometries, electronic structures and frequencies of BraN2 （m = 2-9） clusters were investigated by using the density functional theory （DFT） method. The results show showed that at the B3LYP/6-311G^＊ level, the ground state of BmN2 are a linear structure when m ≤ 3 ; while in m 〉 3 the geometries of Bm N2 clusters are planar structures, and the stabilities of the Bm N2 （m = 2-9） were analysed by means of energy of the ground states structure in detail.