CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Influence of High Atomic Hydrogenation on the Electronic Structure of Zigzag Carbon Nanotubes: A First-Principles Study |
PAN Li-Jun1,2, CHEN Wei-Guang1, ZHANG Rui-Qin2, HU Xing1, JIA Yu1 |
1Laboratory of Material Physics of the Ministry of Education, Zhengzhou University, Zhengzhou 450001 2Center of Super-Diamond and Advanced Films (COSDAF), Department of Physics and Materials Science, City University of Hong Kong, Hong Kong |
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Cite this article: |
PAN Li-Jun, CHEN Wei-Guang, ZHANG Rui-Qin et al 2010 Chin. Phys. Lett. 27 077304 |
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Abstract Using density functional theory, we study high hydrogenated zigzag single-walled carbon nanotubes from (7,0) to (11,0). Two structure transitions are classified: type A is a metallic transition and type B is a "semiconductive transition'' according to the energy band structure. The charge density transforms only at the C-C bonds without hydrogenated sites. The sp3 hybridization is mainly enhanced for all the C-C bonds in the vertical axial direction for type-A configurations, and the sp3 hybridization mainly increases for all C-C bonds along the axial direction for the type-B case.
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Keywords:
73.63.Fg
73.22.-f
68.43.BC
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Received: 07 December 2009
Published: 28 June 2010
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PACS: |
73.63.Fg
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(Nanotubes)
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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