Ab initio study of defected single walled carbon nanotubes

Abstract

In this letter we performed ab initio calculations on the perfect and defected (5, 5) single walled carbon nanotube (SWNT) with Stone Wales (SW) defects. The band structure, density of state (DOS) and wave functions of a long (5, 5) carbon nanotube are calculated. Our results show that, due to the SW defect, the Band structure and DOS of SWNT changed significantly and the metallic behavior of (5, 5) o-SWNT changed to a semiconductor behavior. This confirms that SW defects can drastically change the electronic structures and transport properties of SWNTs. Copyright © 2012 American Scientific Publishers.