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Title
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Catalyzed growth of encapsulated carbyne
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Author
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Abstract
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| Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation. |
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Language
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English
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Source (journal)
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Carbon. - Oxford
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Publication
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Oxford
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2019
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ISSN
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0008-6223
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DOI
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10.1016/J.CARBON.2019.06.110
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Volume/pages
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153
(2019)
, p. 1-5
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ISI
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000485054200001
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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