| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Stability and Electronic Properties of Hydrogenated Zigzag Carbon Nanotube Focused on Stone–Wales Defect |
| PAN Li-Jun**, ZHANG Jie, CHEN Wei-Guang, TANG Ya-Nan |
College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044
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| Cite this article: |
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PAN Li-Jun, ZHANG Jie, CHEN Wei-Guang et al 2015 Chin. Phys. Lett. 32 036101 |
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Abstract We present a first-principles study of the chemisorption of hydrogen on a Stone–Wales (SW) defective carbon nanotube (10,0). The investigated configurations include four configurations covering single defects and double defects. One hydrogen dimer adsorption is energetically favored on bonds shared by carbon heptagon-heptagon for configurations with the defect parallel to the tube axis compared with the carbon pentagon-hexagon sites for ones with a slanted defect. This different behavior is also demonstrated for hydrogen dimer chain adsorption, the favored site for the former ones is through the defect, which is the nearest neighbor site to defect for the latter ones. It is found that the energy band gaps of hydrogenated configurations may be enlarged or decreased by altering the adsorption site or defect position. The semiconductor-to-metal transition may occur for configurations with the defect or defects parallel to the tube axis due to low electronic localization. Our results highlight the interest of the interaction of multi-factor system by providing a detailed bond and position picture of a hydrogenated defective carbon nanotube (10,0).
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Published: 26 February 2015
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| PACS: |
61.46.Fg
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(Nanotubes)
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31.15.es
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(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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