Electronic, Vibrational and Magnetic Properties of a Novel C48N12 Aza-Fullerene

Published

January 1, 2003

Author(s)

R H. Xie, Garnett W. Bryant, V H. Smith

Abstract

The structural, electronic, vibrational and magnetic properties of a novel C₄₈N₁₂ aza-fullerene are studied by using density functional and Hartree-Fock methods. Optimized geometries and total energy of this aza-fullerene are calculated. The HOMO-LUMO gap of C₄₈N₁₂ is found to be about 1 eV smaller than that of C₆₀. Fifty-eight IR-active frequencies and 10 NMR spectral signals are predicted for C₄₈N₁₂. Diamagnetic shielding factor, polarizability and hyperpolarizability of C₄₈N₁₂ are calculated. Our results suggest that C₄₈N₁₂ may have potential applications as semiconductor components and possible building materials for nanometer electronics, photonic devices and diamagnetic superconductors.

Citation

Chemical Physics Letters

Volume

368

Issue

No. 3-4

Pub Type

Journals

Keywords

C₄₈N₁₂, C₆₀, density functional theory, fullerene, Hartree-Fock theory, hyperpolarizability, infrared spectrum, nuclear magnetic resonance

Citation

Xie, R. , Bryant, G. and Smith, V. (2003), Electronic, Vibrational and Magnetic Properties of a Novel C₄₈N₁₂ Aza-Fullerene, Chemical Physics Letters (Accessed May 30, 2023)