Structure, stability and spectroscopic properties of isomers of C48B6N6 heterofullerene with isolated and sequential BN substitutional patterns

Several isomers of the boron and nitrogen doped fullerene C48B6N6 have been investigated with density functional theory calculations. Structures, relative stabilities, charge distributions along with IR, Raman and electronic spectra have been computed. Spectroscopic properties have been shown to be sufficiently different to discriminate between different isomers.