Title :
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
Abstract :
The geometrical structure of carbon nanotubes has been calculated and analyzed in this paper. The analysis of carbon nanotube for Pz 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;
Conference_Titel :
Nanotechnology (IEEE-NANO), 2013 13th IEEE Conference on
Conference_Location :
Beijing
Print_ISBN :
978-1-4799-0675-8
DOI :
10.1109/NANO.2013.6720840
