Theoretical studies of the relative stabilities and electronic properties on B endohedral and exohedral fullerenes

Possible structures of C 60B n and C 60B n n+ (n = 1–4) endohedral and exohedral fullerene complexes have been calculated using semiempirical AMI and DFT/B3LYP methods at the level 6–31 G in order to determine the most stable structures, to investigate the underlying causes of their stabilities and to predict their redox characteristics. In principle, the stabilities decrease with increasing number of the endohedral atoms. The most possible structures of the fullerene adducts investigated in this paper are determined. The correlation differential between the stable of B-doped heterofullerenes and that of fullerene adducts have been found. The chemical reactivity of all adducts were enhanced.