Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors
Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we...
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Nature Publishing Group
2015
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4703880/ |
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pubmed-47038802016-01-22 Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors Khalilov, Umedjon Bogaerts, Annemie Neyts, Erik C. Article Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level. Nature Publishing Group 2015-12-22 /pmc/articles/PMC4703880/ /pubmed/26691537 http://dx.doi.org/10.1038/ncomms10306 Text en Copyright © 2015, Nature Publishing Group, a division of Macmillan Publishers Limited. All Rights Reserved. http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| repository_type |
Open Access Journal |
| institution_category |
Foreign Institution |
| institution |
US National Center for Biotechnology Information |
| building |
NCBI PubMed |
| collection |
Online Access |
| language |
English |
| format |
Online |
| author |
Khalilov, Umedjon Bogaerts, Annemie Neyts, Erik C. |
| spellingShingle |
Khalilov, Umedjon Bogaerts, Annemie Neyts, Erik C. Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
| author_facet |
Khalilov, Umedjon Bogaerts, Annemie Neyts, Erik C. |
| author_sort |
Khalilov, Umedjon |
| title |
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
| title_short |
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
| title_full |
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
| title_fullStr |
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
| title_full_unstemmed |
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
| title_sort |
atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
| description |
Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level. |
| publisher |
Nature Publishing Group |
| publishDate |
2015 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4703880/ |
| _version_ |
1613520821418983424 |