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      Effects of hydrogen adsorption on single-wall carbon nanotubes: metallic hydrogen decoration

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      Author
      Gülseren, O.
      Yildirim, T.
      Çıracı, Salim
      Date
      2002
      Source Title
      Physical Review B
      Print ISSN
      0163-1829
      Publisher
      American Physical Society
      Volume
      66
      Issue
      12
      Pages
      121401-1 - 121401-4
      Language
      English
      Type
      Article
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      Abstract
      We show that the electronic and atomic structure of carbon nanotubes undergo dramatic changes with hydrogen chemisorption from first principle calculations. Upon uniform exohydrogenation at half coverage, the cross sections of zigzag nanotubes become literally square or rectangular, and they are metallic with very high density of states at the Fermi level, while other isomers can be insulating. For both zigzag and armchair nanotubes, hydrogenation of each carbon atom from inside and outside alternatively yield the most stable isomer with a very weak curvature dependence and a large band gap.
      Permalink
      http://hdl.handle.net/11693/48980
      Published Version (Please cite this version)
      http://doi.org/10.1103/PhysRevB.66.121401
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      • Department of Physics 2299
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