Electronic, vibrational and magnetic properties of a novel C_{48}N_{12} aza-fullerene

Abstract

We study the structural, electronic, vibrational and magnetic properties of a novel ${\mathrm{C}}_{48}{\mathrm{N}}_{12}$ aza-fullerene using density functional theory and restricted Hartree-Fock theory. Optimized geometries and total energy of this fullerene have been calculated. We find that for ${\mathrm{C}}_{48}{\mathrm{N}}_{12}$ the total ground state energy is about -67617 eV, the HOMO-LUMO gap is about 1.9 eV, five strong IR spectral lines are located at the vibrational frequencies, 461.5 ${\mathrm{cm}}^{-1}$, 568.4 ${\mathrm{cm}}^{-1}$, 579.3 ${\mathrm{cm}}^{-1}$, 1236.1 ${\mathrm{cm}}^{-1}$, 1338.9 ${\mathrm{cm}}^{-1}$, the Raman scattering activities and depolarization ratios are zero, and 10 NMR spectral signals are predicted. Calculations of diamagnetic shielding factor, static dipole polarizabilities and hyperpolarizabilities of ${\mathrm{C}}_{48}{\mathrm{N}}_{12}$ are performed and discussed.

published in Chem.Phys.Lett