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dc.contributor.authorİyikanat, Fadıl
dc.contributor.authorKandemir, Ali
dc.contributor.authorBacaksız, Cihan
dc.contributor.authorŞahin, Hasan
dc.date.accessioned2017-11-20T13:03:47Z
dc.date.available2017-11-20T13:03:47Z
dc.date.issued2017-08
dc.identifier.citationİyikanat, F., Kandemir, A., Bacaksız, C., and Şahin, H. (2017). Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene. Beilstein Journal of Nanotechnology, 8(1), 1742-1748. doi:10.3762/bjnano.8.175en_US
dc.identifier.issn2190-4286
dc.identifier.urihttp://doi.org/10.3762/bjnano.8.175
dc.identifier.urihttp://hdl.handle.net/11147/6488
dc.description.abstractUsing first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar. However, the diffusion barrier of a Li atom on H-α-Si is much higher than that on H-β-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion barriers show that α- and β-silicene are promising platforms for Li-storage applications.en_US
dc.description.sponsorshipTUBITAK project 114F397; TUBITAK 116C073; -The Science Academy, Turkey under the BAGEP programen_US
dc.language.isoengen_US
dc.publisherBeilstein-Institut Zur Forderung der Chemischen Wissenschaftenen_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/MFAG/114F397en_US
dc.relation.isversionof10.3762/bjnano.8.175en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDensity functional theoryen_US
dc.subjectDiffusionen_US
dc.subjectSiliceneen_US
dc.subjectLithiumen_US
dc.titleAdsorption and diffusion characteristics of lithium on hydrogenated α- and β-siliceneen_US
dc.typearticleen_US
dc.contributor.authorIDTR202801en_US
dc.contributor.authorIDTR226858en_US
dc.contributor.authorIDTR216960en_US
dc.contributor.iztechauthorİyikanat, Fadıl
dc.contributor.iztechauthorKandemir, Ali
dc.contributor.iztechauthorBacaksız, Cihan
dc.contributor.iztechauthorŞahin, Hasan
dc.relation.journalBeilstein Journal of Nanotechnologyen_US
dc.contributor.departmentIzmir Institute of Technology. Physicsen_US
dc.contributor.departmentIzmir Institute of Technology. Photonicsen_US
dc.contributor.departmentIzmir Institute of Technology. Materials Science and Engineeringen_US
dc.identifier.volume8en_US
dc.identifier.issue1en_US
dc.identifier.startpage1742en_US
dc.identifier.endpage1748en_US
dc.identifier.wosWOS:000408664600001
dc.identifier.scopusSCOPUS:2-s2.0-85028562474
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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