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dc.contributor.authorÖzçelik, V. O.en_US
dc.contributor.authorGurel, H. H.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T09:37:12Z
dc.date.available2016-02-08T09:37:12Z
dc.date.issued2013en_US
dc.identifier.issn2469-9950
dc.identifier.urihttp://hdl.handle.net/11693/20884
dc.description.abstractSelf-healing mechanisms of vacancy defects in graphene and silicene are studied using first-principles calculations. We investigated host adatom adsorption, diffusion, vacancy formation, and revealed atomistic mechanisms in the healing of single, double, and triple vacancies of single-layer graphene and silicene. Silicon adatom, which is adsorbed to silicene at the top site forms a dumbbell-like structure by pushing one Si atom underneath. The asymmetric reconstruction of the single vacancy in graphene is induced by the magnetization through the rebonding of two dangling bonds and acquiring a significant magnetic moment through the remaining unsaturated dangling bond. In silicene, three twofold coordinated atoms surrounding the single vacancy become fourfold coordinated and nonmagnetic through rebonding. The energy gained through new bond formation becomes the driving force for the reconstruction. Under the external supply of host atoms, while the vacancy defects of graphene heal perfectly, the Stone-Wales defect can form in the course of healing of silicene vacancy. The electronic and magnetic properties of suspended, single-layer graphene and silicene are modified by reconstructed vacancy defects. © 2013 American Physical Society.en_US
dc.language.isoEnglishen_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.88.045440en_US
dc.titleSelf-healing of vacancy defects in single-layer graphene and siliceneen_US
dc.typeArticleen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.departmentDepartment of Physicsen_US
dc.citation.spage045440-1en_US
dc.citation.epage045440-11en_US
dc.citation.volumeNumber88en_US
dc.citation.issueNumber4en_US
dc.identifier.doi10.1103/PhysRevB.88.045440en_US
dc.publisherAmerican Physical Societyen_US
dc.contributor.bilkentauthorÇıracı, Salim
dc.identifier.eissn2469-9969
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860en_US


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