Molecular mechanics study of endohedral fullerene complexes with small moelcules

摘要

Moecular mechanics calculations using CFF91,ESFF and CVFF force fields ahve been carried out for endohedral complexes of fullerenes C_(60),C_(70),C_(76)(of D_2 and T_d symmetry),C_(80) (of C_(2v),C_(2v),C-(2v')d_2',d_3',d_5d',d_5h and I_h symmetry0,C_(82) (of C_(2v),two isomers of C_(3v),three isomers of C_2,and three isomers of C_s symmetry),withseveral hydrocarbons,ketones,amines and other small molecules.The results obtained depend ont ehforce field applied.Never the less,they indicate that much bigger fullerenes are needed to obtain complexes of practical importance.