title: Prediction of extended aromaticity for a novel C(48)N(12) azafullerene structure.
abstract: We report the existence of a novel C48N12 molecular structure to the recently reported thin-film formation of nano-onions of carbon and nitrogen with similar composition [Phys. Rev. Lett. 2001, 87, 225503]. An extended local aromaticity of eight all-carbon hexagonal rings is the driving force toward the maximum stability of this molecule, which is found to be 13.1 kcal/mol energetically more stable at the B3LYP/6-31G* level of theory than the recently reported structure [Chem. Phys. Lett. 2001, 340, 227]. The extended region of electron delocalization enhances the stability of this molecule via resonance energy contribution. On the basis of HUMO-LUMO gap of 2.74 eV, the new material is predicted to be an insulator.
authors.affiliation: Lawrence Livermore National Laboratory, Energetic Materials Center, University of California, P.O. Box 808, L-282, Livermore, CA 94551, USA.
authors.forename: M Riad
authors.initials: MR
authors.lastname: Manaa
authors.forename: David W
authors.initials: DW
authors.lastname: Sprehn
authors.forename: Heather A
authors.initials: HA
authors.lastname: Ichord