Semiconductor Physics, Quantum Electronics & Optoelectronics. 2000. V. 3, N 4. P. 545-549.

PACS: 36.40.C

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

Institute for Problems of Materials Science, National Academy of Sciences of Ukraine,
Krzhyzhanovsky str.3, Kiev 03142, Ukraine. E-mail: pokr@ipms.kiev.ua

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 B₆₀N₆₀ is confirmed as the boron nitride analogue of buckminster-fullerene C₆₀. Comparisons with other calculations are presented and possible applications as nanoporous materials and photonic crystals are discussed.

Keywords: Boron nitride, fullerenes, fulborenes, MNDO, AM1, Extended Huckel methods.

Paper received 24.07.00; revised manuscript received 07.09.00; accepted for publication 12.12.00.