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Paper   IPM / Nano-Sciences / 11804
School of Nano Science
  Title:   Ab Initio Density Functional Theory Investigation of Structural and Electronic Properties of ZnO Bundles
1.  Ali Fathalian
2.  Rostam Moradian
3.  Sh. Sohrabi
  Status:   Published
  Journal: Mod. Phys. Lett. B
  No.:  31
  Vol.:  24
  Year:  2010
  Pages:   7
  Publisher(s):   World Scientific Publishing Company
  Supported by:  IPM
By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (9, 0), zinc oxide zigzag nanotube (ZnOZNT) bundle. 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 ZnONT bundle are demonstrated. Our results show that the inter-tube coupling leads to disappearance of the energy gap in semiconducting nanotube. We found that (9, 0) zigzag nanotube bundle has a metallic behavior.

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