关键词： 4,6]-富勒烯, BN团簇, 结构, 稳定性

Abstract: AM1 semi-empirical quantum chemical method is applied to optimize the fullerene [4,6]-(C₂₄)_n(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 laboratory.

Key words: [4,6]-fullerene, BN clusters, structure, stability