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Article: Properties on the edge: Graphene edge energies, edge stresses, edge warping, and the Wulff shape of graphene flakes

TitleProperties on the edge: Graphene edge energies, edge stresses, edge warping, and the Wulff shape of graphene flakes
Authors
Issue Date2011
Citation
Modelling and Simulation in Materials Science and Engineering, 2011, v. 19, n. 5, article no. 054002 How to Cite?
AbstractIt has been shown that the broken bonds of an unreconstructed graphene edge generate compressive edge stresses leading to edge warping. Here, we investigate edge energies and edge stresses of graphene nanoribbons with arbitrary orientations from armchair to zigzag, considering both flat and warped edge shapes in the presence and absence of hydrogen. We use the second generation reactive empirical bond order potential to calculate the edge energies and stresses for clean and hydrogenated edges. Using these energies, we perform a Wulff construction to determine the equilibrium shapes of flat graphene flakes as a function of hydrogen chemical potential. While edge stresses for clean, flat edges are compressive, they become tensile if allowed to warp. Conversely, we find that edge energies change little (∼1%) with edge warping. Hydrogenation of the edges virtually eliminates both the edge energy and edge stresses. For warped edges an approximately linear relationship is found between amplitudes and wavelengths. The equilibrium shape of a graphene flake is determined by the value of the hydrogen chemical potential. For very small (and large) values of it the flakes have a nearly hexagonal (dodecagon) shape with zigzag oriented edges, while for intermediate values graphene flakes are found with complex shapes. © 2011 IOP Publishing Ltd.
Persistent Identifierhttp://hdl.handle.net/10722/303373
ISSN
2023 Impact Factor: 1.9
2023 SCImago Journal Rankings: 0.501
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorBranicio, Paulo S.-
dc.contributor.authorJhon, Mark H.-
dc.contributor.authorGan, Chee Kwan-
dc.contributor.authorSrolovitz, David J.-
dc.date.accessioned2021-09-15T08:25:10Z-
dc.date.available2021-09-15T08:25:10Z-
dc.date.issued2011-
dc.identifier.citationModelling and Simulation in Materials Science and Engineering, 2011, v. 19, n. 5, article no. 054002-
dc.identifier.issn0965-0393-
dc.identifier.urihttp://hdl.handle.net/10722/303373-
dc.description.abstractIt has been shown that the broken bonds of an unreconstructed graphene edge generate compressive edge stresses leading to edge warping. Here, we investigate edge energies and edge stresses of graphene nanoribbons with arbitrary orientations from armchair to zigzag, considering both flat and warped edge shapes in the presence and absence of hydrogen. We use the second generation reactive empirical bond order potential to calculate the edge energies and stresses for clean and hydrogenated edges. Using these energies, we perform a Wulff construction to determine the equilibrium shapes of flat graphene flakes as a function of hydrogen chemical potential. While edge stresses for clean, flat edges are compressive, they become tensile if allowed to warp. Conversely, we find that edge energies change little (∼1%) with edge warping. Hydrogenation of the edges virtually eliminates both the edge energy and edge stresses. For warped edges an approximately linear relationship is found between amplitudes and wavelengths. The equilibrium shape of a graphene flake is determined by the value of the hydrogen chemical potential. For very small (and large) values of it the flakes have a nearly hexagonal (dodecagon) shape with zigzag oriented edges, while for intermediate values graphene flakes are found with complex shapes. © 2011 IOP Publishing Ltd.-
dc.languageeng-
dc.relation.ispartofModelling and Simulation in Materials Science and Engineering-
dc.titleProperties on the edge: Graphene edge energies, edge stresses, edge warping, and the Wulff shape of graphene flakes-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1088/0965-0393/19/5/054002-
dc.identifier.scopuseid_2-s2.0-79960471890-
dc.identifier.volume19-
dc.identifier.issue5-
dc.identifier.spagearticle no. 054002-
dc.identifier.epagearticle no. 054002-
dc.identifier.eissn1361-651X-
dc.identifier.isiWOS:000291994600003-

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