Modeling of optimum chiral carbon nanotube using DFT

Author

Farhana, Soheli ; Alam, Ahm Zahirul ; Khan, Sharifullah ; Motakabber, Sma

Author_Institution

Dept. of Electr. & Comput. Eng., Int. Islamic Univ. Malaysia, Kuala Lumpur, Malaysia

fYear

2013

fDate

5-8 Aug. 2013

Firstpage

853

Lastpage

857

Abstract

The geometrical structure of carbon nanotubes has been calculated and analyzed in this paper. The analysis of carbon nanotube for P_z orbital, perpendicular to the graphene sheet and thus the nanotube surface forms a delocalized π network across the nanotube, which is responsible for its electronic properties. These electronic properties are obtained from tight binding (TB) model for graphene. Furthermore, optimized DFT calculation shows the optimum chiral of CNT, which is semiconducting zigzag for SWCNT and MWCNT.

Keywords

carbon nanotubes; chirality; density functional theory; graphene; semiconductor materials; tight-binding calculations; C; DFT; delocalized π network; density functional theory; electronic properties; geometrical structure; graphene sheet; multiwalled carbon nanotube; nanotube surface; optimum chiral carbon nanotube; semiconducting zigzag material; single walled carbon nanotube; tight binding model; Approximation methods; Carbon; Carbon nanotubes; Discrete Fourier transforms; Graphene; Materials; Vectors; Carbon nanotubes (CNTs); geometry; graphene; tight binding;

fLanguage

English

Publisher

ieee

Conference_Titel

Nanotechnology (IEEE-NANO), 2013 13th IEEE Conference on

Conference_Location

Beijing

ISSN

1944-9399

Print_ISBN

978-1-4799-0675-8

Type

conf

DOI

10.1109/NANO.2013.6720840

Filename

6720840