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Issue 3, 2019
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Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs

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Abstract

Atomic scale simulations have been shown to be a powerful tool for elucidating the growth mechanisms of carbon nanotubes. The growth picture is however not entirely clear yet due to the gap between current simulations and real experiments. We here simulate for the first time the nucleation and subsequent growth of single-wall carbon nanotubes (SWNTs) from oxygen-containing hydrocarbon feedstocks using the hybrid Molecular Dynamics/Monte Carlo technique. The underlying nucleation mechanisms of Ni-catalysed SWNT growth are discussed in detail. Specifically, we find that as a function of the feedstock, different carbon fractions may emerge as the main growth species, due to a competition between the feedstock decomposition, its rehydroxylation and its contribution to etching of the growing SWNT. This study provides a further understanding of the feedstock effects in SWNT growth in comparison with available experimental evidence as well as with ab initio and other simulation data, thereby reducing the simulation–experiment gap.

Graphical abstract: Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs

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Publication details

The article was received on 24 Sep 2018, accepted on 02 Jan 2019 and first published on 02 Jan 2019


Article type: Communication
DOI: 10.1039/C8NH00323H
Citation: Nanoscale Horiz., 2019,4, 674-682

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    Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs

    U. Khalilov, C. Vets and E. C. Neyts, Nanoscale Horiz., 2019, 4, 674
    DOI: 10.1039/C8NH00323H

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