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On the stability of single-walled carbon nanotubes and their binding strengths
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2012 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 131, no 9, 1270- p.Article in journal (Refereed) Published
Abstract [en]

We have studied the relative stability of hydrogen-terminated single-walled carbon nanotubes (SWNTs) segments, and open-ended SWNT fragments of varying diameter and chirality that are present at the interface of the catalytic metal particles during growth. We have found that hydrogen-terminated SWNTs differ by <1 eV in stability among different chiralities, which presents a challenge for selective and property-controlled growth. In addition, both zigzag and armchair tubes can be the most stable chirality of hydrogen-terminated SWNTs, which is a fundamental obstacle for property-controlled growth utilizing thermodynamic stability. In contrast, the most armchair-like open-ended SWNTs segments are always the most stable ones, followed in sequence by chiral index up to the least stable zigzag segments. We explain the ordering by triple bond stabilization of the carbon dangling bonds at the open ends, which is a fragment stabilization effect that is only manifested when all bonds between two layers are broken. We show convincingly that the bond strength difference between zigzag and armchair tubes is not present when individual bonds are broken or formed.

Place, publisher, year, edition, pages
2012. Vol. 131, no 9, 1270- p.
Keyword [en]
Carbon nanotubes, CVD growth, Vapor-liquid-solid mechanism, Density functional theory
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:uu:diva-185212DOI: 10.1007/s00214-012-1270-3ISI: 000309338200008OAI: oai:DiVA.org:uu-185212DiVA: diva2:571319
Available from: 2012-11-22 Created: 2012-11-21 Last updated: 2017-12-07Bibliographically approved

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Larsson, PeterAhuja, Rajeev

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