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...
| Main Authors: | , , , |
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| Format: | Proceeding Paper |
| Language: | English |
| Published: |
2013
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| Subjects: | |
| Online Access: | http://irep.iium.edu.my/32784/ http://irep.iium.edu.my/32784/1/Nano-2013.pdf |
| _version_ | 1848780624079355904 |
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| 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 |
| building | IIUM Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-14T15:36:37Z |
| format | Proceeding Paper |
| id | iium-32784 |
| institution | International Islamic University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T15:36:37Z |
| publishDate | 2013 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | iium-327842021-01-14T02:21:56Z 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 Proceeding Paper 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 |
| 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 |
| title | 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_short | Modeling of optimum chiral carbon nanotube using DFT |
| title_sort | modeling of optimum chiral carbon nanotube using dft |
| topic | TK Electrical engineering. Electronics Nuclear engineering |
| url | http://irep.iium.edu.my/32784/ http://irep.iium.edu.my/32784/ http://irep.iium.edu.my/32784/1/Nano-2013.pdf |