Quantum-chemistry calculation of BnNn-rings (n = 1_6) and fulborenes, the fullerene-like molecules BnNn (n = 12, 24, 60)

Abstract

Electronic structure of the boron nitride rings and fullerene-like BN-molecules (the fulborenes) are calculated using MNDO, AM1, Extended Huckel, INDO and ab initio (STO-3G) methods. The fulborene B 60 N 60 is confirmed as the boron nitride analogue of buckminsterfullerene C 60 . Comparisons with other calculations are presented and possible applications as nanoporous materials and photonic crystals are discussed.