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Low-energy termination of graphene edges via the formation of narrow nanotubes
Institut des Matériaux Jean Rouxel (IMN), UMR 6502 CNRS, University of Nantes.
Laboratoire de Physique des Solides, Université Paris-Sud, CNRS UMR 8502, F-91405, Orsay.
Institut des Matériaux Jean Rouxel (IMN), UMR 6502 CNRS, University of Nantes.
Department of Chemistry, University of Sussex.
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2011 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 107, no 6Article in journal (Refereed) Published
Abstract [en]

We demonstrate that free graphene sheet edges can curl back on themselves, reconstructing as nanotubes. This results in lower formation energies than any other nonfunctionalized edge structure reported to date in the literature. We determine the critical tube size and formation barrier and compare with density functional simulations of other edge terminations including a new reconstructed Klein edge. Simulated high resolution electron microscopy images show why such rolled edges may be difficult to detect. Rolled zigzag edges serve as metallic conduction channels, separated from the neighboring bulk graphene by a chain of insulating sp3-carbon atoms, and introduce van Hove singularities into the graphene density of states.

Place, publisher, year, edition, pages
2011. Vol. 107, no 6
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-4527DOI: 10.1103/PhysRevLett.107.065502Local ID: 2783d053-1c18-4c26-88c5-8a527deeb6c0OAI: oai:DiVA.org:ltu-4527DiVA: diva2:977401
Note
Validerad; 2011; Bibliografisk uppgift: Article number 065502 ; 20110903 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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