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Modeling of optimum chiral carbon nanotube using DFT

Farhana, Soheli and Alam, A. H. M. Zahirul and Khan, Sheroz and Motakabber, S. M. A. (2013) Modeling of optimum chiral carbon nanotube using DFT. In: 13th IEEE International Conference on Nanotechnology, 5-8 August, Beijing, China.

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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.

Item Type: Conference or Workshop Item (UNSPECIFIED)
Additional Information: 4575/32784
Uncontrolled Keywords: Carbon nanotubes (CNTs), geometry, graphene, tight binding.
Subjects: T Technology > TK Electrical engineering. Electronics Nuclear engineering
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button): Kulliyyah of Engineering > Department of Electrical and Computer Engineering
Depositing User: Prof. Dr. AHM Zahirul Alam
Date Deposited: 15 Nov 2013 11:18
Last Modified: 14 Jan 2021 10:21
URI: http://irep.iium.edu.my/id/eprint/32784

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