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dc.contributor.authorKuloglu, A. F.en_US
dc.contributor.authorSarikavak-Lisesivdin, B.en_US
dc.contributor.authorLisesivdin, S. B.en_US
dc.contributor.authorÖzbay, Ekmelen_US
dc.date.accessioned2016-02-08T09:41:15Z
dc.date.available2016-02-08T09:41:15Z
dc.date.issued2013en_US
dc.identifier.issn0927-0256
dc.identifier.urihttp://hdl.handle.net/11693/21105
dc.description.abstractThe effects of Palladium (Pd) termination on the electronic properties of armchair graphene nanoribbons (AGNRs) were calculated by using ab initio calculations. After a geometric optimization process, the electronic band structures, density of states, and binding energies of AGNRs with Na = 5-15 were calculated. Pd-termination was found to significantly influence the electronic properties of AGNRs. In DOS, many Q0D and Q1D type states were observed. Binding energy (BE) for single-side or both-side Pd-terminated structures represents characteristic drops with the increasing GNR width. With the increasing GNR width, the BEs of these structures become similar to hydrogenated structures. Because of the GNR width, dependent BE also gave information on the possible stiffness information, in which all of this information can be used in studies where controlled binding to graphene is required.en_US
dc.language.isoEnglishen_US
dc.source.titleComputational Materials Scienceen_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.commatsci.2012.10.011en_US
dc.subjectGNRen_US
dc.subjectGrapheneen_US
dc.subjectNanoribbonen_US
dc.subjectPalladiumen_US
dc.subjectPassivationen_US
dc.subjectTerminationen_US
dc.subjectAb initio calculationsen_US
dc.subjectArmchair graphene nanoribbonsen_US
dc.subjectElectronic band structureen_US
dc.subjectFirst-principles calculationen_US
dc.subjectGeometric optimizationen_US
dc.subjectGNRen_US
dc.subjectNanoribbonen_US
dc.subjectTerminationen_US
dc.subjectBinding energyen_US
dc.subjectCalculationsen_US
dc.subjectElectronic propertiesen_US
dc.subjectGrapheneen_US
dc.subjectPalladiumen_US
dc.subjectPassivationen_US
dc.subjectNanoribbonsen_US
dc.titleFirst-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbonsen_US
dc.typeArticleen_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.departmentDepartment of Physicsen_US
dc.departmentDepartment of Electrical and Electronics Engineeringen_US
dc.citation.spage18en_US
dc.citation.epage22en_US
dc.citation.volumeNumber68en_US
dc.identifier.doi10.1016/j.commatsci.2012.10.011en_US
dc.publisherElsevieren_US
dc.contributor.bilkentauthorÖzbay, Ekmel


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