中文摘要：

应用密度泛函理论在B3LYP/6-31G＊水平上对C40X2（X=H,F,Cl,Br）进行研究.研究结果表明,C40X2（X=H,F,Cl,Br）在热力学上是稳定的,卤化衍生物的稳定性随卤素原子序数的增大而降低,最有利的衍生化方式是1-4加成,1-2与1-4加成的卤化和氢化衍生物在所研究的分子中较为稳定.这些研究有助于理解富勒烯衍生物的衍生化模式.

英文摘要：

Based on the B3LYP density functional, the 6-31G＂ base set was employed to study the fullerene C40＇s derivatives C40X2 （X=H,F,CI,Br）. The calculation results indicated that C40X2（X= H,F,Cl, Br） is thermodynamically stable. The calculation revealed that the stability of halide＇s derivatives decreases with the increasing atomic number of the atomies in halogen.