Structure, energetics, spectral and electronic properties of B3N3C54 heterofullerene

Introduction of heteroatoms into C60 fullerene leads to enhance its physical and chemical properties in one way or other. In this paper, we have studied C60 fullerene in which one of C6 hexagons is replaced by B3N3 using density functional theory at B3LYP/6-31G(d) level. The resulting heterofullerene B3N3C54 closely mimics the structure of C60 in which the polar BN bonds are weaker than covalent CC bond. The stabilization energy of B3N3C54 is found to be 5.35 eV. The vibrational infrared and Raman spectra of B3N3C54 have been calculated and compared with that of C60. The substitution results in a number of additions peaks including the strongest peak corresponding to BN stretching due to charge transfer from B to N atoms. The NMR chemical shifts of B3N3C54 have also been computed using GIAO approach. The electronic parameters and DOS spectrum of B3N3C54 have been compared with C60 and their degenerate molecular orbitals have been plotted. The HOMO–LUMO energy gap of B3N3C54 is lowered by 0.1 eV as compared to C60.