Structural and molecular electronic properties of B-N ring doped single-wall carbon nanotubes


Malcioglu O. B. , Tasci E., Erkoc A.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, vol.28, no.3, pp.296-308, 2005 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 28 Issue: 3
  • Publication Date: 2005
  • Doi Number: 10.1016/j.physe.2005.03.023
  • Title of Journal : PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
  • Page Numbers: pp.296-308

Abstract

Various molecular electronic properties of boron-nitride nanotube ring doped four different single-wall carbon nanotubes are investigated theoretically by performing self-consistent-field molecular-orbital semi-empirical and density functional theory calculations. Results are compared with corresponding carbon nanotubes. It is seen that polar nature of the boron-nitride nanotube ring lead to a spontaneous polarization, an electrostatic potential barrier occurs in metallic carbon nanotube models, and these models may be obtained exothermically from carbon nanotubes. (c) 2005 Elsevier B.V. All rights reserved.