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Record |
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Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
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Title |
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
Type |
A1 Journal article |
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Year  |
2015 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
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Volume |
6 |
Issue |
6 |
Pages |
10306 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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. |
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Address |
PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium |
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Publisher |
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Place of Publication |
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Editor |
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Language |
English |
Wos |
000367584500001 |
Publication Date |
2015-12-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
2041-1723 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.124 |
Times cited |
37 |
Open Access |
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Notes |
The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 12.124; 2015 IF: 11.470 |
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Call Number |
c:irua:129975 |
Serial |
3990 |
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| Permanent link to this record |
