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Mechanisms in Carbon Nanotube Growth: Modelling and Molecular Dynamics Simulations

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dc.contributor.advisor Hendy, Shaun
dc.contributor.author Schebarchov, Dmitri
dc.date.accessioned 2010-09-30T19:13:33Z
dc.date.accessioned 2022-10-10T23:43:28Z
dc.date.available 2010-09-30T19:13:33Z
dc.date.available 2022-10-10T23:43:28Z
dc.date.copyright 2010
dc.date.issued 2010
dc.identifier.uri https://ir.wgtn.ac.nz/handle/123456789/21687
dc.description.abstract A selection of nanoscale processes is studied theoretically, with the aim of identifying themechanisms that could lead to selective carbon nanotube (CNT) growth. Only mechanisms relevant to catalytic chemical vapour deposition (CVD) are considered. The selected processes are analysed with classical molecular dynamics (MD) simulations and continuum modelling. The melting and pre-melting behaviour of supported nickel catalyst particles is investigated. Favourable epitaxy between a nanoparticle and the substrate is shown to significantly raise themelting point of the particle. It is also demonstrated that substrate binding can induce solid-solid transformations, whilst the epitaxy may even determine the orientation of individual crystal planes in supported catalysts. These findings suggest that the substrate crystal structure alone can potentially be used to manipulate the properties of catalyst particles and, hence, influence the structure of CNTs. The first attempt at modelling catalyst dewetting, a process where the catalyst unbinds from the inner walls of a nucleating nanotube, is presented. It is argued that understanding this process and gaining control over itmay lead to better selectivity in CNT growth. Two mutually exclusive dewetting mechanisms, namely cap lift-off and capillary withdrawal, are identified and then modelled as elastocapillary phenomena. The modelling yields an upper bound on the diameter of CNTs that can stem from a catalyst particle of a given size. It is also demonstrated that cap lift-off is sensitive to cap topology, suggesting that it may be possible to link catalyst characteristics to the structural properties of nucleating CNTs. However, a clear link to the chiral vector remains elusive. It is shown that particle size, as well as binding affinity, plays a critical role in capillary absorption and withdrawal of catalyst nanoparticles. This size dependence is explored in detail, revealing interesting ramifications to the statics and dynamics of capillary-driven flows at the nanoscale. The findings bear significant implications for our understanding of CNT growth from catalyst particles, whilst also suggesting new nanofluidic applications and methods for fabricating composite metal-CNT materials. en_NZ
dc.language.iso en_NZ
dc.publisher Te Herenga Waka—Victoria University of Wellington en_NZ
dc.subject Modelling en_NZ
dc.subject Nanoparticles en_NZ
dc.subject Nanotubes en_NZ
dc.title Mechanisms in Carbon Nanotube Growth: Modelling and Molecular Dynamics Simulations en_NZ
dc.type Text en_NZ
vuwschema.contributor.unit School of Chemical and Physical Sciences en_NZ
vuwschema.subject.marsden 240204 Condensed Matter Physics-Other en_NZ
vuwschema.type.vuw Awarded Doctoral Thesis en_NZ
thesis.degree.discipline Physics en_NZ
thesis.degree.grantor Te Herenga Waka—Victoria University of Wellington en_NZ
thesis.degree.level Doctoral en_NZ
thesis.degree.name Doctor of Philosophy en_NZ

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