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Article: Elastic interaction of hydrogen atoms on graphene: A multiscale approach from first principles to continuum elasticity

TitleElastic interaction of hydrogen atoms on graphene: A multiscale approach from first principles to continuum elasticity
Authors
Issue Date2016
Citation
Physical Review B, 2016, v. 94, n. 16, article no. 165420 How to Cite?
AbstractThe deformation of graphene due to the chemisorption of hydrogen atoms on its surface and the long-range elastic interaction between hydrogen atoms induced by these deformations are investigated using a multiscale approach based on first principles, empirical interactions, and continuum modeling. Focus is given to the intrinsic low-temperature structure and interactions. Therefore, all calculations are performed at T=0, neglecting possible temperature or thermal fluctuation effects. Results from different methods agree well and consistently describe the local deformation of graphene on multiple length scales reaching 500 Å. The results indicate that the elastic interaction mediated by this deformation is significant and depends on the deformation of the graphene sheet both in and out of plane. Surprisingly, despite the isotropic elasticity of graphene, within the linear elastic regime, atoms elastically attract or repel each other depending on (i) the specific site they are chemisorbed; (ii) the relative position of the sites; (iii) and if they are on the same or on opposite surface sides. The interaction energy sign and power-law decay calculated from molecular statics agree well with theoretical predictions from linear elasticity theory, considering in-plane or out-of-plane deformations as a superposition or in a coupled nonlinear approach. Deviations on the exact power law between molecular statics and the linear elastic analysis are evidence of the importance of nonlinear effects on the elasticity of monolayer graphene. These results have implications for the understanding of the generation of clusters and regular formations of hydrogen and other chemisorbed atoms on graphene.
Persistent Identifierhttp://hdl.handle.net/10722/303504
ISSN
2023 Impact Factor: 3.2
2023 SCImago Journal Rankings: 1.345
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorBranicio, Paulo S.-
dc.contributor.authorVastola, Guglielmo-
dc.contributor.authorJhon, Mark H.-
dc.contributor.authorSullivan, Michael B.-
dc.contributor.authorShenoy, Vivek B.-
dc.contributor.authorSrolovitz, David J.-
dc.date.accessioned2021-09-15T08:25:27Z-
dc.date.available2021-09-15T08:25:27Z-
dc.date.issued2016-
dc.identifier.citationPhysical Review B, 2016, v. 94, n. 16, article no. 165420-
dc.identifier.issn2469-9950-
dc.identifier.urihttp://hdl.handle.net/10722/303504-
dc.description.abstractThe deformation of graphene due to the chemisorption of hydrogen atoms on its surface and the long-range elastic interaction between hydrogen atoms induced by these deformations are investigated using a multiscale approach based on first principles, empirical interactions, and continuum modeling. Focus is given to the intrinsic low-temperature structure and interactions. Therefore, all calculations are performed at T=0, neglecting possible temperature or thermal fluctuation effects. Results from different methods agree well and consistently describe the local deformation of graphene on multiple length scales reaching 500 Å. The results indicate that the elastic interaction mediated by this deformation is significant and depends on the deformation of the graphene sheet both in and out of plane. Surprisingly, despite the isotropic elasticity of graphene, within the linear elastic regime, atoms elastically attract or repel each other depending on (i) the specific site they are chemisorbed; (ii) the relative position of the sites; (iii) and if they are on the same or on opposite surface sides. The interaction energy sign and power-law decay calculated from molecular statics agree well with theoretical predictions from linear elasticity theory, considering in-plane or out-of-plane deformations as a superposition or in a coupled nonlinear approach. Deviations on the exact power law between molecular statics and the linear elastic analysis are evidence of the importance of nonlinear effects on the elasticity of monolayer graphene. These results have implications for the understanding of the generation of clusters and regular formations of hydrogen and other chemisorbed atoms on graphene.-
dc.languageeng-
dc.relation.ispartofPhysical Review B-
dc.titleElastic interaction of hydrogen atoms on graphene: A multiscale approach from first principles to continuum elasticity-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1103/PhysRevB.94.165420-
dc.identifier.scopuseid_2-s2.0-84992111585-
dc.identifier.volume94-
dc.identifier.issue16-
dc.identifier.spagearticle no. 165420-
dc.identifier.epagearticle no. 165420-
dc.identifier.eissn2469-9969-
dc.identifier.isiWOS:000386165900007-

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