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      Systematic ab initio study of curvature effects in carbon nanotubes

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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
      65
      Issue
      15
      Pages
      153405-1 - 153405-4
      Language
      English
      Type
      Article
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      Abstract
      We investigate curvature effects on geometric parameters, energetics, and electronic structure of zigzag nanotubes with fully optimized geometries from first-principle calculations. The calculated curvature energies, which are inversely proportional to the square of radius, are in good agreement with the classical elasticity theory. The variation of the band gap with radius is found to differ from simple rules based on the zone folded graphene bands. Large discrepancies between tight binding and first-principles calculations of the band gap values of small nanotubes are discussed in detail.
      Permalink
      http://hdl.handle.net/11693/48978
      Published Version (Please cite this version)
      http://doi.org/ 10.1103/PhysRevB.65.153405
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      • Department of Physics 2299
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