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

摘要

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.