Defective Carbon Nanotubes with Stone-Wales Defect Arrays

Abstract

Presented herein are the structural and electronic properties of defective (n, n) carbon nanotubes (CNTs) (n = 3, 4, 5, 6) and of a defective graphene sheet, obtained form first-principles calculations of their electronic band strucutres. CNTs are newly discovered nanostructures with promising electronic and structural properties desired for nanoscale device applications. To enhance their functionality, various methods, such as ion implantation and ion irradiation, have been suggested for the manipulation of single-wall CNTs (SWNTs). In this study, periodic Stone-Wales defect arrays were considered. Defective (n, n) CNTs and a defective graphene sheet were analyzed in terms of their geometries and defect formation energies. In particular, the defective (5, 5) CNT was compared with the C60 fullerene and the perfect (5, 5) CNT 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.