For a single-wall (14,0) carbon nanotube, the total density of electronic states of the ideal structure and of some possible defect structures was calculated within the framework of the band-theory approach using Gaussian-type orbitals and an approximation to the generalized density gradient. It was shown that making an allowance for defects of the atomic structure of a nanotube made it possible to describe adequately existing experimental data on nanotube electronic structures. Within the framework of the same approach, the total density of electronic states was calculated for an intermolecular contact of (5,5) and (10,0) single-wall carbon nanotubes, formed due to the creation of a 5-7 defect. It was shown that the electronic states related to the contact region and the 5-7 defect lay in the vicinity of the Fermi level.

Effect of Carbon Network Defects on the Electronic Structure of Semiconductor Single-Wall Carbon Nanotubes. P.V.Avramov, B.I.Yakobson, G.E.Scuseria: Physics of the Solid State, 2004, 46[6], 1168-72