Influence of high atomic hydrogenation on the electronic structure of zigzag carbon nanotubes : A first-principles study

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Original languageEnglish
Article number77304
Journal / PublicationChinese Physics Letters
Issue number7
Publication statusPublished - Jul 2010


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. © 2010 Chinese Physical Society and IOP Publishing Ltd.