Structural and electronic properties of defective (n,n) carbon nanotubes (n = 3, 4, 5, 6) and of a defective graphene sheet, obtained from first-principles calculations of their electronic band structures, were presented. To enhance their functionality, methods such as ion implantation were suggested for the manipulation of single-wall carbon nanotubes. Periodic Stone-Wales defect arrays were considered here. Defective (n,n) carbon nanotubes and a defective graphene sheet were analyzed in terms of their geometries and defect formation energies. In particular, the defective (5,5) carbon nanotube was compared with the C60 fullerene and the perfect (5,5) carbon nanotube in polygon structures and total energies. The electronic band structures via first-principles calculations were also analyzed. A significant difference was found between the electronic band structures determined via first-principles calculations and those determined with the use of a one-parameter tight-binding model.

Defective Carbon Nanotubes with Stone-Wales Defect Arrays. J.Jeong, Y.G.Yoon: Journal of Nanoscience and Nanotechnology, 2011, 11[7], 6227-32