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

TL;DR

This study investigates the structural, electronic, vibrational, and magnetic properties of a novel C48N12 aza-fullerene using advanced computational methods, revealing key spectral and magnetic characteristics.

Contribution

It provides the first detailed computational analysis of C48N12 aza-fullerene's properties, including geometry, energy, spectra, and magnetic responses, using density functional and Hartree-Fock theories.

Findings

Total ground state energy approximately -67617 eV

HOMO-LUMO gap about 1.9 eV

Predicted 10 NMR spectral signals

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.