Density functional theory calculations of the Stone-Wales defected single-walled carbon nanotube (10,0) were carried out to understand the effect of Stone-Wales defect orientation upon the electronic properties of carbon nanotube. The influence of super-cell approximation on the defect formation energy and the electronic properties of both circumferential and axial Stone-Wales defects in carbon nanotube was considered. It was found that the probability of Stone-Wales defect orientation depended upon the defect concentration. Density of states of defected carbon nanotubes calculations were applied to indicate the effect of Stone-Wales defect concentration upon the semiconducting energy gap. Utilizing the local density of states investigation, also, the reasons for the adsorption of foreign atoms and molecules on Stone-Wales defects were explained.

The Effect of Stone-Wales Defect Orientations on the Electronic Properties of Single-Walled Carbon Nanotubes. S.Azadi, R.Moradian, A.M.Shafaee: Computational Materials Science, 2010, 49[3], 699-703