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Paper   IPM / Nano-Sciences / 11702
School of Nano Science
  Title:   Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles
1.  Rostam Moradian
2.  Somayeh Behzad
3.  Sam Azadi
  Status:   Published
  Journal: Physica E
  No.:  10
  Vol.:  40
  Year:  2008
  Pages:   5
  Publisher(s):   Elsevier B.V.
  Supported by:  IPM
By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (7, 0), (8, 0) and (10, 0) carbon nanotube bundles. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of semiconducting carbon nanotube bundles are demonstrated. Our results show that the inter-tube coupling decreases the energy gap in semiconducting nanotubes. We found that bundles of (7, 0) and (8, 0) carbon nanotubes have metallic feature, while (10, 0) bundle is a semiconductor with an energy gap of View the MathML source. To clarify our results the band structures of isolated and bundled nanotubes are compared.

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