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      Exohydrogenated single-wall carbon nanotubes

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      Author(s)
      Yildirim, T.
      Gülseren, O.
      Çıracı, Salim
      Date
      2001
      Source Title
      Physical Review B - Condensed Matter and Materials Physics
      Print ISSN
      1098-0121
      Electronic ISSN
      1550-235X
      Publisher
      American Physical Society
      Volume
      64
      Issue
      7
      Pages
      075404-1 - 075404-5
      Language
      English
      Type
      Article
      Item Usage Stats
      149
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      Abstract
      An extensive first-principles study of fully exohydrogenated zigzag (n,0) and armchair (n,n) single-wall carbon nanotubes (CnHn), polyhedral molecules including cubane, dodecahedrane, and C60H60 points to crucial differences in the electronic and atomic structures relevant to hydrogen storage and device applications. CnHn’s are estimated to be stable up to the radius of a ~8,8! nanotube, with binding energies proportional to 1/R. Attaching a single hydrogen to any nanotube is always exothermic. Hydrogenation of zigzag nanotubes is found to be more likely than armchair nanotubes with similar radius. Our findings may have important implications for selective functionalization and finding a way of separating similar radius nanotubes from each other.
      Keywords
      Physics
      Permalink
      http://hdl.handle.net/11693/48905
      Published Version (Please cite this version)
      https://doi.org/10.1103/PhysRevB.64.075404
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      • Department of Physics 2397
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