Electronic, vibrational and magnetic properties of a novel C48N12 aza-fullerene

2002/12/30 by Rui-Hua Xie, Rui‐Hua Xie, Garnett W. Bryant +2 · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Carbon Nanotubes in Composites #Fullerene Chemistry and Applications #cond-mat.mtrl-sci

paper · pdf · doi:10.1016/s0009-2614(02)01914-0

published as Chem.Phys.Lett. 368(3/4),486-494 (2003) · published in Chem.Phys.Lett

openalex publication_date 2002/12/30 · arxiv created 2003/01/13 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We study the structural, electronic, vibrational and magnetic properties of a novel \rm C₄₈\rm N₁₂ 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 C₄₈\rm N₁₂ 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 C₄₈\rm N₁₂ are performed and discussed.

Citations

• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
• Density-functional thermochemistry. III. The role of exact exchange

Cited by

• First-principles calculations of structural, electronic, vibrational, and magnetic properties of C60 and C48N12: A comparative study
• Raman scattering inC60andC48N12aza-fullerene: First-principles study