Ab-initio calculation of the ground state of a truncated single-walled carbon nanotube
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2013
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my.unimap-272972013-08-02T07:55:22Z Ab-initio calculation of the ground state of a truncated single-walled carbon nanotube Md. Mijanur, Rahman, Dr. R. Badlishah, Ahmad, Prof. Dr. mijanur@unimap.edu.my badli@unimap.edu.my Density functional theory Electron density Single-walled carbon nanotube Link to publisher's homepage at http://www.aensiweb.com An ab-initio calculation of the ground state of a truncated single-walled carbon nanotube was performed. For this calculation, we adopted Density Functional Theory approach which significantly reduced computational requirements through converting the problem of many-electron system with a very large dimensional configuration space into the problem of one electron moving in an effective potential in the three-dimensional real-space. We modeled a truncated signle-walled carbon nanotube by first developing a computer model of graphen and then rolling it into an arm-chair nanotube. Through successful numerical simulation, we obtained a converged ground state of the nanotube. 2013-08-02T02:41:13Z 2013-08-02T02:41:13Z 2012-05 Article Journal of Applied Sciences Research, vol. 8(5), 2012, pages 2574-2580 1816-157X http://www.aensiweb.com/jasr/jasr_may_2012.html http://hdl.handle.net/123456789/27297 en American-Eurasian Network for Scientific Information (AENSI) |
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| language |
English |
| topic |
Density functional theory Electron density Single-walled carbon nanotube |
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Density functional theory Electron density Single-walled carbon nanotube Md. Mijanur, Rahman, Dr. R. Badlishah, Ahmad, Prof. Dr. Ab-initio calculation of the ground state of a truncated single-walled carbon nanotube |
| description |
Link to publisher's homepage at http://www.aensiweb.com |
| author2 |
mijanur@unimap.edu.my |
| author_facet |
mijanur@unimap.edu.my Md. Mijanur, Rahman, Dr. R. Badlishah, Ahmad, Prof. Dr. |
| format |
Article |
| author |
Md. Mijanur, Rahman, Dr. R. Badlishah, Ahmad, Prof. Dr. |
| author_sort |
Md. Mijanur, Rahman, Dr. |
| title |
Ab-initio calculation of the ground state of a truncated single-walled carbon nanotube |
| title_short |
Ab-initio calculation of the ground state of a truncated single-walled carbon nanotube |
| title_full |
Ab-initio calculation of the ground state of a truncated single-walled carbon nanotube |
| title_fullStr |
Ab-initio calculation of the ground state of a truncated single-walled carbon nanotube |
| title_full_unstemmed |
Ab-initio calculation of the ground state of a truncated single-walled carbon nanotube |
| title_sort |
ab-initio calculation of the ground state of a truncated single-walled carbon nanotube |
| publisher |
American-Eurasian Network for Scientific Information (AENSI) |
| publishDate |
2013 |
| url |
http://dspace.unimap.edu.my/xmlui/handle/123456789/27297 |
| _version_ |
1643795227313438720 |
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13.211869 |