Adsorption of Sn on the Ge(111)-(3 x 3) surface studied by ab initio density functional theory

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dc.contributor.authorÖzkaya, Sibel
dc.contributor.authorÇakmak, Mehmet
dc.contributor.authorAlkan, Bora
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:15:57Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:15:57Z
dc.date.issued2011
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractWe present detailed ab initio density functional calculations of equilibrium atomic geometry, electronic states, and chemical bonding for the adsorption of the elemental Sn atoms on the Ge(111)-(3 x 3) surface. Three different possible models: (i) IDA model (inequivalent-two-down Sn atoms), (ii) 1U2D model (one-up Sn atom, two-equivalent-down Sn atoms), and (iii) 2U1D model (two-up Sn atoms, one-down Sn atom) have been considered. From these three models, it has been found that the IDA and 1U2D models are energetically favorable than the third model. The energy difference between the IDA and 1U2D model is negligibly small. For the IDA model, the height difference between two down atoms in IDA model is significant. A total of three surface states originating from the Sn adatoms is determined. The results are in good agreement with the recent high-resolution photoemission and scanning tunneling microscopy experiments.
dc.description.sponsorshipGazi University [05/2009-53]
dc.description.sponsorshipM.C,. gratefully acknowledges Gazi University for the financial support under BAP project (05/2009-53).
dc.identifier.doi10.1002/pssb.201046031
dc.identifier.endpage2146en_US
dc.identifier.issn0370-1972
dc.identifier.issue9en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage2142en_US
dc.identifier.urihttps://doi.org/10.1002/pssb.201046031
dc.identifier.urihttps://hdl.handle.net/20.500.12451/4501
dc.identifier.volume248en_US
dc.identifier.wosWOS:000295367500023
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-Blackwell
dc.relation.ispartofPhysica Status Solidi B-Basic Solid State Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAdsorption
dc.subjectDensity Functional Theory
dc.subjectGe
dc.subjectLow Index Surfaces
dc.titleAdsorption of Sn on the Ge(111)-(3 x 3) surface studied by ab initio density functional theory
dc.typeArticle

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