OICC Press Journal of Nanostructure in Chemistry 2193-8865 6 2 (June 2016) 2016 01 22 Structure, energetics, spectral and electronic properties of B3N3C54 heterofullerene 10.1007/s40097-015-0184-8 EN Ambrish Kumar Srivastava Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, 226007, IN Sarvesh Kumar Pandey Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, Uttar Pradesh, 208016, IN Neeraj Misra Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, 226007, IN Journal Article 2016 01 22 Abstract Introduction of heteroatoms into C 60 fullerene leads to enhance its physical and chemical properties in one way or other. In this paper, we have studied C 60 fullerene in which one of C 6 hexagons is replaced by B 3 N 3 using density functional theory at B3LYP/6-31G(d) level. The resulting heterofullerene B 3 N 3 C 54 closely mimics the structure of C 60 in which the polar BN bonds are weaker than covalent CC bond. The stabilization energy of B 3 N 3 C 54 is found to be 5.35 eV. The vibrational infrared and Raman spectra of B 3 N 3 C 54 have been calculated and compared with that of C 60 . 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 B 3 N 3 C 54 have also been computed using GIAO approach. The electronic parameters and DOS spectrum of B 3 N 3 C 54 have been compared with C 60 and their degenerate molecular orbitals have been plotted. The HOMO–LUMO energy gap of B 3 N 3 C 54 is lowered by 0.1 eV as compared to C 60 .