期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 49, 期 3, 页码 699-703出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2010.06.013
关键词
Carbon nanotubes; Stone-Wales defect; Density functional theory; Density of states
资金
- Nano committee of Ministry of Science, Research and Technology of Iran
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. (C) 2010 Elsevier B.V. All rights reserved.
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