T_d-C_(40)X_4(X=H、F、Cl、Br)的理论研究

Theoretical Studies on Fullerene C_(40)'s Derivatives T_d-C_(40)X_4(X=H、F、Cl、Br)

应用密度泛函理论在B3LYP/6-31G*水平上对Td-C40X4(X=H、F、Cl、Br)进行研究,研究结果表明,最有利的衍生化发生在C555上,键能顺序为C-F>C-H>C-Cl>C-Br,卤化衍生物的稳定性随原子序数的增大而降低。这些研究有助于理解富勒烯衍生物的衍生化模式。

Based on the B3LYP density functional, the 6-31G-base set of functions was employed to study the fullerene C40＇s derivatives T_d-C_40X_4 （X=H ,F,C1,Br）. The most stable isomer is T_dC_40X_4-555. The calculation revealed that the stability of halide＇s derivatives decreases with the increasing atomic number of the atomies in halogen.