富勒烯C_(100)及其衍生物C_(100)X_4的理论研究

Theoretical Studies on Fullerene C_(100) and Its Derivatives C_(100)X_4

在混合密度泛函B3LYP理论下,用6-31G*基函数对富勒烯C100分子的6个能量较低异构体及基于能量最低异构体衍生物C100X4(X=H,F,Cl,Br)的几何结构、电子结构进行了研究.计算结果表明:D2C100是最稳定的,C100X4(X=H,F,Cl)的形成均为放热反应.振动频率计算表明,C100X4(X=H,F,Cl,Br)均是势能面上的稳定驻点,C100F4在所研究的簇分子中是较为稳定的,应该能够合成出来.

According to the B3LYP density functional theory, the 6-31G^＊ basis set was employed to study the equilibrium geometrics and electronic structures of six lower-energy immers of fullerene C100 and its derivatives C100X4 （X = H, F, Cl, Br） which are based on lowest energy. The calculation results indicated that the D2 C100 isomer is of the most stable structure and the reactions of C100 X4 （X = H, F, C1） are all exothermic. The calculated results of vibration frequencies showed that the four structures of C100 X4 （X =H, F, C1, Br） molecules are all the stationary points on their potential energy surfaces. The C100 F4 is more stable in the molecular cluster investigated, and it is quite possible to be synthesized experimentally.