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      A theoretical study on silicon and III-V compound nanotubes

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      Author(s)
      Durgun, Engin
      Çıracı, Salim
      Date
      2005
      Source Title
      Turkish Journal of Physics
      Print ISSN
      1300-0101
      Publisher
      TÜBİTAK
      Volume
      29
      Issue
      5
      Pages
      307 - 318
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      In this paper we present a theoretical study on single-wall silicon and III-V compound nanotubes. First principles plane wave calculations within density functional theory are used to predict energetics and electronic structures of armchair and zigzag nanotubes. The stability of tubular structures is further investigated at finite temperature by ab initio molecular dynamics calculations. Our results indicate that (n,0) zigzag and (n,n) armchair single-wall Si nanotubes are stable for n ≥ 6. Mechanically, the Si nanotubes are radially soft, however they are strong against axial deformations. Electronic analysis showed that zigzag nanotubes are metallic for n ≤ 11, but they show semiconducting behavior for larger radii. On the other hand, all armchair nanotubes are metallic. (8,0) single wall nanotube has been chosen as prototypes for AlP, GaN, and GaAs compounds and we found that they are semiconducting and stable at room temperature. © TÜBİTAK.
      Keywords
      First principles calculations
      Nanotube
      Silicon
      Deformation
      Molecular dynamics
      Nanotubes
      Probability density function
      Semiconducting gallium arsenide
      Electronic analysis
      First principles calculation
      Single-wall silicon
      Silicon
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      http://hdl.handle.net/11693/23987
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