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

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

2003-01-13

arxiv.org/abs/cond-mat/0301192v1

Chem.Phys.Lett. 368(3/4),486-494 (2003)

Physics

Condensed Matter

Materials Science

published in Chem.Phys.Lett

Scientific paper

10.1016/S0009-2614(02)01914-0

We study the structural, electronic, vibrational and magnetic properties of a novel ${\rm C}_{48}{\rm N}_{12}$ 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 ${\rm C}_{48}{\rm N}_{12}$ 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 ${\rm cm}^{-1}$, 568.4 ${\rm cm}^{-1}$, 579.3 ${\rm cm}^{-1}$, 1236.1 ${\rm cm}^{-1}$, 1338.9 ${\rm cm}^{-1}$, 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 ${\rm C}_{48}{\rm N}_{12}$ are performed and discussed.

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