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Start Over Author "Chen, Wei-Guang" Journal chinese physics letters
2 results on '"Chen, Wei-Guang"'

2. Influence of High Atomic Hydrogenation on the Electronic Structure of Zigzag Carbon Nanotubes: A First-Principles Study

Author

Zhang Rui-Qin, Chen Wei-Guang, Pan Li-Jun, Hu Xing, and Jia Yu

Subjects
Materials science, General Physics and Astronomy, Charge density, Nanotechnology, Electronic structure, Carbon nanotube, law.invention, Metal, Optical properties of carbon nanotubes, Zigzag, Chemical physics, law, visual_art, visual_art.visual_art_medium, Density functional theory, Electronic band structure
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.

Published
2010

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