富勒烯[4,6]-(C_(24))n(n=1,2,4,8)及相应的BN团簇的理论研究

Theoretical Study on the Fullerene[4,6]-(C_(24))n(n =1,2,4,8)and Their Boron-Nitrogen Clusters

用AM1半经验量子化学方法,对富勒烯[4,6]-(C24)n(n=1,2,4,8)及相应的BN完全取代物进行几何构型优化和频率分析.计算结果表明,BN团簇及相应的全碳富勒烯的稳定性均随对称性的变化而呈现相似的递变规律;BN取代增强了体系的稳定性,使得BN团簇有望在实验室中得到;各分子的净电荷分布为实验室寻找分子反应的活性部位提供了理论依据.

AM1 semi-empirical quantum chemical method is applied to optimize the fullerene [4,6]-（C24 ）. （n = 1,2,4,8） and their BN-substituted products [4,6]-（（BN）12 ）n （n = 1,2,4,8） with frequency analysis. The results show that the carbon fullerenes and the BN clusters show similar rules of the stability with the changes of the symmetry BN substitution enhances the stability of the system,so the BN clusters may be expected to be prepared in the laboratory from the charge distribution of the cluaters the active site of the molecules can be predicted in chemical reaction in laboratorv.