A Tight-Binding Grand Canonical Monte Carlo Study of the Catalytic Growth of Carbon Nanotubes

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dc.creatorAmara, Hakim
dc.creatorBichara, Christophe
dc.creatorDucastelle, François
dc.date2007-04-16
dc.date.accessioned2026-07-07T07:56:44Z
dc.date.available2026-07-07T07:56:44Z
dc.descriptionThe nucleation of carbon nanotubes on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. This technique closely follows the conditions of the synthesis of carbon nanotubes by chemical vapor deposition. The possible formation of a carbon cap on the catalyst particle is studied as a function of the carbon chemical potential, for particles of different size, either crystalline or disordered. We show that these parameters strongly influence the structure of the cap/particle interface which in turn will have a strong effect on the control of the structure of the nanotube. In particular, we discuss the presence of carbon on surface or in subsurface layers.
dc.identifierhttps://arxiv.org/abs/0704.2024
dc.identifierhttp://arxiv.org/abs/0704.2024
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/127419
dc.subjectMaterials Science
dc.titleA Tight-Binding Grand Canonical Monte Carlo Study of the Catalytic Growth of Carbon Nanotubes
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