Useful vacancies in Single Wall Carbon Nanotubes

Abstract

The electronic and structural properties of zigzag and armchair single-wall carbon nanotubes (SWCNT) with a single vacancy or two vacancies located at various distances have been obtained within the frame of the Density Function Theory (DFT) and a Molecular Dynamics method. It is found that the vacancy defects interact at long ranges in armchair SWCNTs unlike the short-range interaction in zigzag SWCNTs. The density of states for different vacancy densities shows that the local energy gap shrinks with the vacancy density increase. This and other results of the investigation provide insight into understanding the relation between the local deformation of a defective nanotube and its measurable electronic properties.