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On the Stability of Single-Walled Carbon Nanotubes and how it relates to Growth
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0003-1542-6170
2017 (English)In: CCTN17: 12th International Symposium on Computational Challenges and Tools for Nanotubes, 2017Conference paper, Oral presentation only (Other academic)
Abstract [en]

Many envisioned products and technologies using single-walled carbon nanotubes (SWCNTs) are only possible with a uniform product. Thus, control over the chirality during catalytical chemical vapor deposition (CCVD) growth is necessary. Our highlighted works [1,2] focuses on stabilities of SWCNTs and how they relate to growth. In ref. [1] density functional theory (DFT) is used to calculate the stability of SWCNT-fragments of all chiralities in the 8-18 series. The fragment stabilities are compare with chiralities from actual CCVD products. The results show that 84% of the experimental products represent chiralities among the most stable SWCNT-fragments (within 0.2 eV) from the calculations. The analyzed products from growth experiments show that the chirality of SWCNT products are strongly dependent on the stability of the tubes within each series, suggesting thermodynamic control at the early stage of growth. Analysis of the relative energy show that for lower series 8-10, zigzag SWCNTs are the most stable and for higher series 11-18 the most stable chirality changes from zigzag to armchair. This switch in stability is studied further in ref. [2], where DFT is used to calculate the stability of armchair and zigzag SWCNTs and graphene nanoribbons of different lengths. The calculations show that the stability of armchair and zigzag tubes have different linear dependence with regards to their length, with switches in the most stable chirality occurring at specific lengths for each SWCNT-series. These dependencies are explained by competing edge and curvature energies. Within each series armchair nanotubes are most stable at short lengths, while zigzag nanotubes are most stable at long lengths. This sheds new light into why armchair and near-armchair tubes are dominant products from CCVD growth.

[1] D. Hedman, H.R Barzegar, A. Rosen, T. Wågberg, J.A Larsson, Sci. Rep., 2015, 5, 16850. [2] D. Hedman, J.A. Larsson, Carbon, 2017, 116, 443.

Place, publisher, year, edition, pages
2017.
Keywords [en]
Single-walled carbon nanotubes; Density functional theory; Chirality-specific growth; Stability
National Category
Condensed Matter Physics Atom and Molecular Physics and Optics Other Physics Topics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-65029OAI: oai:DiVA.org:ltu-65029DiVA, id: diva2:1131207
Conference
12th International Symposium on Computational Challenges and Tools for Nanotubes, Belo Horizonte, Brazil, 25-30 June 2017
Available from: 2017-08-13 Created: 2017-08-13 Last updated: 2017-11-24Bibliographically approved

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Hedman, Daniel

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CiteExportLink to record
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