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dc.contributor.authorŞahin, H.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T09:43:49Z
dc.date.available2016-02-08T09:43:49Z
dc.date.issued2012en_US
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/21261
dc.description.abstractWe perform first-principles structure optimization, phonon frequency, and finite temperature molecular dynamics calculations based on density functional theory to study the interaction of chlorine atoms with graphene predicting the existence of possible chlorinated graphene derivatives. The bonding of a single chlorine atom is ionic through the transfer of charge from graphene to chlorine adatom and induces negligible local distortion in the underlying planar graphene. Different from hydrogen and fluorine adatoms, the migration of a single chlorine adatom on the surface of perfect graphene takes place almost without barrier. However, the decoration of one surface of graphene with Cl adatoms leading to various conformations cannot be sustained due to strong Cl-Cl interaction resulting in the desorption through the formation of Cl2 molecules. On the contrary, the fully chlorinated graphene, chlorographene CCl, where single chlorine atoms are bonded alternatingly to each carbon atom from different sides of graphene with sp3-type covalent bonds, is buckled. We found that this structure is stable and is a direct band gap semiconductor, whose band gap can be tuned by applied uniform strain. Calculated phonon dispersion relation and four Raman-active modes of chlorographene are discussed. © 2012 American Chemical Society.en_US
dc.language.isoEnglishen_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/jp307006cen_US
dc.titleChlorine adsorption on graphene: chlorographeneen_US
dc.typeArticleen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.departmentDepartment of Physicsen_US
dc.citation.spage24075en_US
dc.citation.epage24083en_US
dc.citation.volumeNumber116en_US
dc.citation.issueNumber45en_US
dc.identifier.doi10.1021/jp307006cen_US
dc.publisherAmerican Chemical Societyen_US
dc.contributor.bilkentauthorÇıracı, Salim


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