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Diameter and Chirality Changes of Single-Walled Carbon nanotubes During Growth: An ab-inition Study
University of Borås, School of Engineering.
2009 (English)In: Journal of Nanoscience and Nanotechnology, ISSN 1533-4880, E-ISSN 1533-4899, Vol. 9, no 2, 1222-1225 p.Article in journal (Refereed) Published
Abstract [en]

We use density functional theory to investigate possible changes of the diameter and chirality of single-walled carbon nanotubes (SWNTs) during catalyzed growth on a nickel cluster. The interplay of nanotube curvature, defects, and carbon-metal interaction dictates if a change is energetically favorable. We found that, given a sufficiently large Ni cluster, both zigzag and armchair nanotubes tend to increase their diameters during growth. This increase leads to a larger increase in energetic stability for smaller diameter nanotubes. Chirality changes are also demonstrated. Our findings impact on the possibility of using the recently proposed nanotube-seeded continued growth of SWNTs to control their chirality.

Place, publisher, year, edition, pages
American Scientific Publishers , 2009. Vol. 9, no 2, 1222-1225 p.
Keyword [en]
kolnanorör
Keyword [sv]
datormodellering, Energi och material
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:hb:diva-2596DOI: 10.1166/jnn.2009.C124Local ID: 2320/5212OAI: oai:DiVA.org:hb-2596DiVA: diva2:870690
Available from: 2015-11-13 Created: 2015-11-13 Last updated: 2017-01-21Bibliographically approved

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