N-doped direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) and MD-simulation
Copyright © 2021 Elsevier Inc. All rights reserved..
In this paper, the electronic and mechanical properties of Nitrogen (N) doped (6,1) single walled carbon nanotube (SWCNT) is analysed based on the first principles density functional theory (DFT) and Molecular dynamic (MD) calculation. A systematic N-doping on SWCNT was performed along zigzag (zz) and armchair (ac) direction, where the armchair doping is parallel to tube axis while zigzag is along the cross-section perpendicular to tube axis. The zz and ac doping resulted in variations in the electronic properties of the even and odd number of N-dopant atoms. To evaluate the mechanical properties, ab - initio MD-simulations was carried out. We found a dependence of the tensile response of the tube on the dopant concentration and doping pattern. Single N-doped system show enhanced tensile stress by 55% as compared to the pristine SWCNT with marginal changes in the young's modulus for all N-doped systems.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2022 |
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| Erschienen: |
2022 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:111 |
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| Enthalten in: |
Journal of molecular graphics & modelling - 111(2022) vom: 14. März, Seite 108111 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Singh, Y T [VerfasserIn] |
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| Links: |
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| Themen: |
Band gap |
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| Anmerkungen: |
Date Completed 31.01.2022 Date Revised 31.01.2022 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1016/j.jmgm.2021.108111 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM33489218X |
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| 245 | 1 | 0 | |a N-doped direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) and MD-simulation |
| 264 | 1 | |c 2022 | |
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| 500 | |a Date Completed 31.01.2022 | ||
| 500 | |a Date Revised 31.01.2022 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright © 2021 Elsevier Inc. All rights reserved. | ||
| 520 | |a In this paper, the electronic and mechanical properties of Nitrogen (N) doped (6,1) single walled carbon nanotube (SWCNT) is analysed based on the first principles density functional theory (DFT) and Molecular dynamic (MD) calculation. A systematic N-doping on SWCNT was performed along zigzag (zz) and armchair (ac) direction, where the armchair doping is parallel to tube axis while zigzag is along the cross-section perpendicular to tube axis. The zz and ac doping resulted in variations in the electronic properties of the even and odd number of N-dopant atoms. To evaluate the mechanical properties, ab - initio MD-simulations was carried out. We found a dependence of the tensile response of the tube on the dopant concentration and doping pattern. Single N-doped system show enhanced tensile stress by 55% as compared to the pristine SWCNT with marginal changes in the young's modulus for all N-doped systems | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
| 650 | 4 | |a Band gap | |
| 650 | 4 | |a DFT | |
| 650 | 4 | |a SWCNT | |
| 650 | 4 | |a Tensile stress | |
| 650 | 4 | |a Young's modulus | |
| 650 | 7 | |a Nanotubes, Carbon |2 NLM | |
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| 700 | 1 | |a Obodo, K O |e verfasserin |4 aut | |
| 700 | 1 | |a Saad H-E, M Musa |e verfasserin |4 aut | |
| 700 | 1 | |a Rai, D P |e verfasserin |4 aut | |
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