Electronic structure of solid C48N12 aza-fullerene

摘要

I report electronic structures and the cohesive energy for face-centered-cubic (fcc) solid C48N12 using generalized-gradient density-functional theory. The full vibrational spectrum of the C48N12 cluster is calculated within the harmonic approximation at the B3LYP/6-31G* level of theory. The results show that fee is energetically preferred and a more stable crystal form than body-centered-cubic (bcc). C48N12 clusters are found to condense by a weak (0.29 eV) van der Waals force. The band gap of fcc C48N12 is calculated to be 1.3 eV at the GGA-PW91 level, whereas the HOMO-LUMO gap is calculated to be 2.74 eV using B3LYP/6-31G*. (C) 2003 Elsevier Ltd. All rights reserved. [References: 22]