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Progress in understanding controlled single-wall carbon nanotube growth from computer simulations
University of Borås, School of Engineering.
2012 (English)In: Journal of Computational and Theoretical Nanoscience, ISSN 1546-1955, E-ISSN 1546-1963, Vol. 9, no 6, p. 819-825Article in journal (Refereed) Published
Abstract [en]

Density functional theory based on the PW91 and PBE exchange-correlation functionals was used to study processes that are expected to play a key role in single-walled carbon nanotube (SWNT) growth and continued growth. It is shown that Ni clusters adapt their shape to the shape of the SWNT end to which they are attached. The results also show that the presence of SWNTs affects Ostwald ripening of the catalyst metal clusters and that, under certain conditions, the net diffusion may be from larger to smaller clusters. Also, Ostwald ripening may affect the chiral distribution of the SWNTs.

Place, publisher, year, edition, pages
American Scientific Publishers , 2012. Vol. 9, no 6, p. 819-825
Keywords [en]
single-wall carbon nanotube, controlled chirality, computer simulations, Resursåtervinning
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:hb:diva-1386DOI: 10.1166/jctn.2012.2102ISI: 000306298900010Local ID: 2320/11642OAI: oai:DiVA.org:hb-1386DiVA, id: diva2:869410
Available from: 2015-11-13 Created: 2015-11-13 Last updated: 2017-11-24Bibliographically approved

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Bolton, Kim

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