B_mN(m=1～8)团簇结构和稳定性的密度泛函理论研究

Density function theory study on structure and stability of B_mN (m= l^8) clusters

使用泛函密度理论的B3LYP方法,在6-311G~*水平上对B_mN(m=1～8)团簇的几何结构、电子结构、振动频率等进行了研究。结果表明,以B_m团簇作为设计母体,考虑在不同位置上结合N原子可以较快找到B_mN类团簇基态结构;团簇的最稳定结构是平面结构,N原子倾向于在B团簇外端与两个B原子成键.通过对基态结构的平均束缚能和能量二次差分的计算,得到m=2和5的B_mN团簇较为稳定.

The geometric configurations, electronic structures, vibrational frequencies of BmN （m=2-8） clusters were studied at B3LYP/6-311G＊ level. Our calculations show that the ground states of BmN clusters can be rapidly obtained by inserting nitrogen atom into two atoms at the peripheral sites in Bm clusters. The most stable optimized clusters hold planar configuration. Nitrogen atom prefers to bond with two atoms of boron atoms at the marginal positions. The dissociation energies and secondary energy differences of the ground states reveal that the B2N and B5N clusters are more stable than any others in this series.