Abstract
Density functional theory (DFT) calculations of the Stone-Wales defected (S-WD) single-walled carbon nanotube (CNT) (10, 0) are carried out to understand the effect of S-WD orientations on the electronic properties of CNT. We have considered the influence of super-cell approximation on the defect formation energy and the electronic properties of both circumferential and axial S-W defects in CNT. We found that the probability of S-WD orientation depends on the defect concentration. Density of states of defected CNTs calculations have been applied to indicate the effect of S-WD concentration on the semiconducting energy gap. Utilizing the local density of states investigation, also, we explain the reasons for the adsorption of foreign atoms and molecules on S-WDs.
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