The effect of Stone-Wales defect orientations on the electronic properties of single-walled carbon nanotubes AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2010.06.013

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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.