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Paper   IPM / Nano-Sciences / 14608
School of Nano Science
  Title:   First-principles study of nanotubes within the tetragonal, hexagonal and dodecagonal cycle structures
1.  M. BabaeiPour
2.  E. Keshavarz Safari
3.  Ali Asghar Shokri
  Status:   Published
  Journal: Physica E
  No.:  February 2017
  Vol.:  86
  Year:  2017
  Pages:   129-135
  Publisher(s):   Elsevier B.V.
  Supported by:  IPM
A systematic study has been done on the structural and electronic properties of carbon, boron nitride and aluminum nitride nanotubes with structure consisting of periodically distributed tetragonal (T =A2X2), hexagonal (H =A3X3) and dodecagonal (D =A6X6) (AX=C2, BN, AlN) cycles. The method has been performed using first-principles calculations based on density functional theory (DFT). The optimized lattice parameters, density of state (DOS) curves and band structure of THD-NTs are obtained for (3, 0) and (0, 2) types. Our calculation results indicate that carbon nanotubes of these types (THD-CNTs) behave as a metallic, but the boron nitride nanotubes (THD-BNNTs) (with a band gap of around 4 eV) as well as aluminum nitride nanotubes (THD-AlNNTs) (with a band gap of around 2.6 eV) behave as an semiconductor. The inequality in number of atoms in different directions is affected on structures and diameters of nanotubes and their walls curvature.

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