Ab initio study of Tl on Si(111)-(3x1) surface

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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.accessioned2019-07-29T19:30:27Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:30:27Z
dc.date.issued2014
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe surface reconstruction, (3x1), induced by Tl adsorption on a Si(111) surface has been studied using first-principles density-functional calculations within the generalized gradient approximation. Three different possible adsorption sites have been considered: 1/3 monolayer (ML) of Tl on the Si(111)(3x1) surface with (i) a T-4 site (directly above a second-layer Si atom), (ii) an H-3 site (this site is directly above a fourth-layer Si atom), and 2/3 ML of Tl adsorption on this surface in (iii) a T-4-H-3 site (one Tl atom on a T-4 site and the following one on an H-3 site). It is calculated that the T-4-H-3 site is more favorable than the other two. The stability of the Tl/Si(111)-(3x1) surface can be related to the amount of the Tl coverage and Si Si double bond. We also present the electronic band structures for the T-4-H-3 site as well as the corresponding charge-density plots. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
dc.description.sponsorshipMinistry of Development of Turkey [2011K120290]
dc.description.sponsorshipThis work was supported by the Ministry of Development of Turkey under Project No. 2011K120290.
dc.identifier.doi10.1002/pssb.201451077
dc.identifier.endpage1573en_US
dc.identifier.issn0370-1972
dc.identifier.issn1521-3951
dc.identifier.issue8en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage1570en_US
dc.identifier.urihttps://doi.org/10.1002/pssb.201451077
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6277
dc.identifier.volume251en_US
dc.identifier.wosWOS:000340454200013
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-VCH Verlag GMBH
dc.relation.ispartofPhysica Status Solidi B-Basic Solid State Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectAdsorption
dc.subjectDensity Functional Theory
dc.subjectLow Index Surfaces
dc.subjectSilicon
dc.titleAb initio study of Tl on Si(111)-(3x1) surface
dc.typeArticle

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