Time-dependent density functional theoretical study of the absorption properties of BN-substituted C60 fullerenes

Time-dependent density functional theoretical calculations using the B3LYP functional and 6-31G* basis set for a series of BN-substituted C60 fullerenes reveal that, unlike C60, these molecules would absorb in the visible region and that the optical and electronic properties of fullerenes can be fine-tuned with proper BN substitution.