Structure, vibrational, and electronic spectra of heterofullerene C48(BN)6

We report the geometrical structure, vibrational, and excitation spectra of novel, fullerene – analog C48(BN)6 using density functional calculations. The lowest energy structure is one in which B–N bonding is present as boron and nitrogen occupy each of the 12 pentagons of the fullerene cage. The cluster is polar with a net dipole moment of 0.55 D, which indicates an enhanced tendency toward reactivity with other media. The excitation spectrum shows that the lowest transition of 1.75 eV is dipole-allowed. The optical gap of C48(BN)6 is redshifted by 1.17 eV relative to that of C60, suggesting possible use as single-molecule fluorescent probes for various applications.