Adsorption of alkali and alkaline-earth metal atoms on stanene: A first-principles study

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dc.authoridErsan, Fatih/0000-0003-0049-105X
dc.authoridUzengi Akturk, olcay/0000-0002-0482-6526
dc.authoridakturk, ethem/0000-0002-1615-7841
dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorKadioglu, Yelda
dc.contributor.authorErsan, Fatih
dc.contributor.authorGokoglu, Gokhan
dc.contributor.authorAkturk, Olcay Uzengi
dc.contributor.authorAkturk, Ethem
dc.date.accessioned2024-09-29T15:57:51Z
dc.date.available2024-09-29T15:57:51Z
dc.date.issued2016
dc.departmentKarabük Üniversitesien_US
dc.description.abstractThis paper presents a study on the adsorption of alkali and alkaline-earth metal atoms on single-layer stanene with different levels of coverage using first-principles plane wave calculations within spin polarized density functional theory. The most favorable adsorption site for alkali atoms (Li, Na, K) were found to be the hollow site similar to other group IV single-layers, but the case of alkaline-earths on stanene is different from silicene and germanene. Whereas Mg and Ca are bound to stanene at hollow site, the bridge site is found to be energetically favorable for Be adatom. All adsorbed atoms are positively charged due to the charge transfer from adatom to stanene single-layer. The semimetallic bare stanene become metallic except for Be adsorption. The Beryllium adsorption give rise to non-magnetic semi-conducting ground state. Our results illustrate that stanene has a reactive and functionalizable surface similar to graphene or silicene. (C) 2016 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.matchemphys.2016.06.014
dc.identifier.endpage331en_US
dc.identifier.issn0254-0584
dc.identifier.issn1879-3312
dc.identifier.scopus2-s2.0-84990931036en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage326en_US
dc.identifier.urihttps://doi.org/10.1016/j.matchemphys.2016.06.014
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5032
dc.identifier.volume180en_US
dc.identifier.wosWOS:000380077600042en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofMaterials Chemistry and Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSingle-layeren_US
dc.subjectAb-initio calculationsen_US
dc.subjectAdsorptionen_US
dc.subjectElectronic structureen_US
dc.titleAdsorption of alkali and alkaline-earth metal atoms on stanene: A first-principles studyen_US
dc.typeArticleen_US

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