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
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
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.
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.
(Ab initio calculations of adsorbate structure and reactions)
引用本文:
PAN Li-Jun;CHEN Wei-Guang;ZHANG Rui-Qin;HU Xing;JIA Yu. Influence of High Atomic Hydrogenation on the Electronic Structure of Zigzag Carbon Nanotubes: A First-Principles Study[J]. 中国物理快报, 2010, 27(7): 77304-077304.
PAN Li-Jun, CHEN Wei-Guang, ZHANG Rui-Qin, HU Xing, JIA Yu. Influence of High Atomic Hydrogenation on the Electronic Structure of Zigzag Carbon Nanotubes: A First-Principles Study. Chin. Phys. Lett., 2010, 27(7): 77304-077304.
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