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dc.contributor.authorOzcelik, V. O.en_US
dc.contributor.authorKecik, D.en_US
dc.contributor.authorDurgun, E.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2015-07-28T12:02:16Z
dc.date.available2015-07-28T12:02:16Z
dc.date.issued2014-12-09en_US
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/12631
dc.description.abstractSilicene and germanene derivatives constructed from periodic dumbbell units play a crucial role in multilayers of these honeycomb structures. Using first-principles calculations based on density functional theory, here we investigate the dumbbell formation mechanisms and energetics of Group IV atoms adsorbed on graphene, silicene, germanene and stanene monolayer honeycomb structures. The stabilities of the binding structures are further confirmed by performing ab-initio molecular dynamics calculations at elevated temperatures, except for stanene which is subject to structural instability upon the adsorption of adatoms. Depending on the row number of the adatoms and substrates we find three types of binding structures, which lead to significant changes in the electronic, magnetic, and optical properties of substrates. In particular, Si, Ge and Sn adatoms adsorbed on silicene and germanene form dumbbell structures. Furthermore, dumbbell structures occur not only on single layer, monatomic honeycomb structures, but also on their compounds like SiC and SiGe. We show that the energy barrier to the migration of a dumbbell structure is low due to the concerted action of atoms. This renders dumbbells rather mobile on substrates to construct new single and multilayer Si and Ge phases.en_US
dc.language.isoEnglishen_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.relation.isversionofhttps://doi.org/10.1021/jp5106554en_US
dc.subjectAdatomsen_US
dc.subjectAdsorptionen_US
dc.subjectBinding Energyen_US
dc.subjectCalculationsen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectGermaniumen_US
dc.subjectGrapheneen_US
dc.subjectHoneycomb Structuresen_US
dc.subjectMolecular Dynamicsen_US
dc.subjectMultilayersen_US
dc.subjectOptical Propertiesen_US
dc.subjectSiliconen_US
dc.subjectSilicon Carbide Ab Initio Molecular Dynamicsen_US
dc.subjectElevated Temperatureen_US
dc.subjectFirst-principles Calculationen_US
dc.subjectFormation Mechanismen_US
dc.subjectGermaneneen_US
dc.subjectGroup Iv Atomen_US
dc.subjectSingle Layeren_US
dc.subjectStructural Instabilityen_US
dc.titleAdsorption of group IV elements on graphene, silicene, germanene and stanene: dumbbell formationen_US
dc.typeArticleen_US
dc.departmentDepartment of Physicsen_US
dc.departmentInstitute of Materials Science and Nanotechnologyen_US
dc.departmentNanotechnology Research Centeren_US
dc.citation.spage845en_US
dc.citation.epage853en_US
dc.citation.volumeNumber119en_US
dc.citation.issueNumber1en_US
dc.identifier.doi10.1021/jp5106554en_US
dc.publisherACS Publicationsen_US
dc.contributor.bilkentauthorÇıracı, Salimen_US


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