Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/9205
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dc.contributor.authorÖzbal, Gözde-
dc.contributor.authorFalkenberg, J. T.-
dc.contributor.authorBrandbyge, M.-
dc.contributor.authorSenger, Ramazan Tuğrul-
dc.contributor.authorSevinçli, Haldun-
dc.date.accessioned2020-07-25T22:07:38Z-
dc.date.available2020-07-25T22:07:38Z-
dc.date.issued2018-
dc.identifier.issn2475-9953-
dc.identifier.urihttps://doi.org/10.1103/PhysRevMaterials.2.073406-
dc.identifier.urihttps://hdl.handle.net/11147/9205-
dc.description.abstractWe set up an evolutionary algorithm combined with density functional tight-binding calculations to investigate hydrogen adsorption on flat graphene and graphene monolayers curved over substrate steps. During the evolution, candidates for the new generations are created by adsorption of an additional hydrogen atom to the stable configurations of the previous generation, where a mutation mechanism is also incorporated. Afterwards a two-stage selection procedure is employed. Selected candidates act as the parents of the next generation. The evolutionary algorithm predicts formation of lines of hydrogen atoms on flat graphene. In curved graphene, the evolution follows a similar path except for a new mechanism, which aligns hydrogen atoms on the line of minimum curvature. The mechanism is due to the increased chemical reactivity of graphene along the minimum radius of curvature line (MRCL) and to sp(3) bond angles being commensurate with the kinked geometry of hydrogenated graphene at the substrate edge. As a result, the reaction barrier is reduced considerably along the MRCL and hydrogenation continues like a mechanical chain reaction. This growth mechanism enables lines of hydrogen atoms along the MRCL, which has the potential to overcome substrate or rippling effects and could make it possible to define edges or nanoribbons without actually cutting the material.en_US
dc.language.isoenen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.ispartofPhysical Review Materialsen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.titleDirected growth of hydrogen lines on graphene: High-throughput simulations powered by evolutionary algorithmen_US
dc.typeArticleen_US
dc.institutionauthorÖzbal, Gözde-
dc.institutionauthorSenger, Ramazan Tuğrul-
dc.institutionauthorSevinçli, Haldun-
dc.departmentIzmir Institute of Technology. Physicsen_US
dc.departmentIzmir Institute of Technology. Materials Science and Engineeringen_US
dc.identifier.volume2en_US
dc.identifier.issue7en_US
dc.identifier.wosWOS:000440417500001en_US
dc.identifier.scopus2-s2.0-85059632119en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1103/PhysRevMaterials.2.073406-
dc.relation.doi10.1103/PhysRevMaterials.2.073406en_US
dc.coverage.doi10.1103/PhysRevMaterials.2.073406en_US
dc.identifier.scopusqualityQ1-
item.languageiso639-1en-
item.openairetypeArticle-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
crisitem.author.dept04.05. Department of Pyhsics-
crisitem.author.dept03.09. Department of Materials Science and Engineering-
Appears in Collections:Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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