Quantum chemical study of the electronic structure of new nanotubular systems: α-graphyne-like carbon, boron–nitrogen and boron–carbon–nitrogen nanotubes Original Research Article

Single-wall BN and BCN nanotubes in assumed α-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 α-graphyne carbon- and graphite-like BN nanotubes.