Modeling of optimum chiral carbon nanotube using DFT

Modeling of optimum chiral carbon nanotube using DFT

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 p...

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Main Authors: Farhana, Soheli, Alam, A. H. M. Zahirul, Khan, Sheroz, Motakabber, S. M. A.
Format: Conference or Workshop Item
Language:English
Published: 2013
Subjects:
TK Electrical engineering. Electronics Nuclear engineering
Online Access:http://irep.iium.edu.my/32784/
http://irep.iium.edu.my/32784/
http://irep.iium.edu.my/32784/1/Nano-2013.pdf
id iium-32784
recordtype eprints
spelling iium-327842013-11-15T03:18:00Z http://irep.iium.edu.my/32784/ Modeling of optimum chiral carbon nanotube using DFT Farhana, Soheli Alam, A. H. M. Zahirul Khan, Sheroz Motakabber, S. M. A. TK Electrical engineering. Electronics Nuclear engineering 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. 2013-08 Conference or Workshop Item PeerReviewed application/pdf en http://irep.iium.edu.my/32784/1/Nano-2013.pdf 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. https://nano.papercept.net/conferences/conferences/NANO13/program/NANO13_ContentListWeb_4.html
repository_type Digital Repository
institution_category Local University
institution International Islamic University Malaysia
building IIUM Repository
collection Online Access
language English
topic TK Electrical engineering. Electronics Nuclear engineering
spellingShingle TK Electrical engineering. Electronics Nuclear engineering
Farhana, Soheli
Alam, A. H. M. Zahirul
Khan, Sheroz
Motakabber, S. M. A.
Modeling of optimum chiral carbon nanotube using DFT
description 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.
format Conference or Workshop Item
author Farhana, Soheli
Alam, A. H. M. Zahirul
Khan, Sheroz
Motakabber, S. M. A.
author_facet Farhana, Soheli
Alam, A. H. M. Zahirul
Khan, Sheroz
Motakabber, S. M. A.
author_sort Farhana, Soheli
title Modeling of optimum chiral carbon nanotube using DFT
title_short Modeling of optimum chiral carbon nanotube using DFT
title_full Modeling of optimum chiral carbon nanotube using DFT
title_fullStr Modeling of optimum chiral carbon nanotube using DFT
title_full_unstemmed Modeling of optimum chiral carbon nanotube using DFT
title_sort modeling of optimum chiral carbon nanotube using dft
publishDate 2013
url http://irep.iium.edu.my/32784/
http://irep.iium.edu.my/32784/
http://irep.iium.edu.my/32784/1/Nano-2013.pdf
first_indexed 2023-09-18T20:47:19Z
last_indexed 2023-09-18T20:47:19Z
_version_ 1777409761542668288

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