Quantum chemical study of the electronic structure of new nanotubular systems: alpha-graphyne-like carbon, boron-nitrogen and boron-carbon-nitrogen nanotubes

Single-wall BN and BCN nanotubes in assumed alpha-graphyne-like wall structures are studied by means of the tight-binding band theory. The electron density of states, total energies and interatomic bond indices (crystal orbital overlap populations) are analyzed as a function of the composition, atomic structure and diameters of zigzag and armchair BN and BCN tubes. The results obtained are compared with the electronic properties of alpha-graphyne carbon- and graphite-like BN nanotubes. (C) 2004 Elsevier Ltd. All rights reserved.