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

Rui-Hua Xie·Garnett W. Bryant·Vedene H. Smith Jr
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Abstract

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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Rui-Hua Xie, Garnett W. Bryant, Vedene H. Smith Jr. 2003-01-13. Electronic, vibrational and magnetic properties of a novel C_{48}N_{12} aza-fullerene. https://doi.org/10.1016/s0009-2614(02)01914-0

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