Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers

We present a first-principles fully-relativistic study of surface and interface states in the n one monolayer (ML) Au/Pt(111) heterostructures. The modification of an unoccupied s - p -type surface state existing on a Pt(111) surface at the surface Brillouin zone center upon deposition of a few atom...

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Autores: Silkin, Igor V., Koroteev, Yury M., Silkin, Viatcheslav M., Chulkov, Evgueni V.
Tipo de recurso: artículo
Fecha de publicación:2018
País:España
Institución:Universidad del País Vasco
Repositorio:Addi. Archivo Digital para la Docencia y la Investigación
OAI Identifier:oai:addi.ehu.eus:10810/30942
Acceso en línea:http://hdl.handle.net/10810/30942
Access Level:acceso abierto
Palabra clave:adlayers
density functional calculations
electronic surface states
gold
platinum
quantum-well states
spin-orbit splitting
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spelling Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin LayersSilkin, Igor V.Koroteev, Yury M.Silkin, Viatcheslav M.Chulkov, Evgueni V.adlayersdensity functional calculationselectronic surface statesgoldplatinumquantum-well statesspin-orbit splittingWe present a first-principles fully-relativistic study of surface and interface states in the n one monolayer (ML) Au/Pt(111) heterostructures. The modification of an unoccupied s - p -type surface state existing on a Pt(111) surface at the surface Brillouin zone center upon deposition of a few atomic Au layers is investigated. In particular, we find that the transformation process of such a surface state upon variation of the Au adlayer thickness crucially depends on the nature of the relevant quantum state in the adsorbate. When the Au adlayer consists of one or two monolayers and this relevant state has energy above the Pt(111) surface state position, the latter shifts downward upon approaching the Au adlayer. As a result, in the 1 ML Au/Pt(111) and 2 ML Au/Pt(111) heterostructures at the equilibrium adlayer position, the Pt-derived surface state experiences strong hybridization with the bulk electronic states and becomes a strong occupied resonance. In contrast, when the number n of atomic layers in the Au films increases to three or more, the Pt(111) surface state shifts upward upon reduction of the distance between the Pt(111) surface and the Au adlayer. At equilibrium, the Pt-derived surface state transforms into an unoccupied quantum-well state of the Au adlayer. This change is explained by the fact that the relevant electronic state in free-standing Au films with n ≥ 3 has lower energy in comparison to the Pt(111) surface state.3.9003.2017/$\Pi$220 or 3.9003.2017/9.10 Ministry of Education and Science of the Russian Federation Project No. 15.61.202.2015 Saint Petersburg State University IT-756-13 Euskal Herriko Unibertsitatea FIS2016-76617-P and FIS2016-75862-P Spanish Ministry of Economy, Industry and Competitiveness MINEICOMDPI201920192018info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10810/30942reponame:Addi. Archivo Digital para la Docencia y la Investigacióninstname:Universidad del País VascoInglésinfo:eu-repo/grantAgreement/MINECO/FIS2016-76617-P/info:eu-repo/grantAgreement/MINECO/FIS2016-75862-P/https://www.mdpi.com/1996-1944/11/12/2569info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/3.0/es/This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).Atribución 3.0 Españaoai:addi.ehu.eus:10810/309422026-06-18T09:23:17Z
dc.title.none.fl_str_mv Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers
title Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers
spellingShingle Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers
Silkin, Igor V.
adlayers
density functional calculations
electronic surface states
gold
platinum
quantum-well states
spin-orbit splitting
title_short Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers
title_full Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers
title_fullStr Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers
title_full_unstemmed Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers
title_sort Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers
dc.creator.none.fl_str_mv Silkin, Igor V.
Koroteev, Yury M.
Silkin, Viatcheslav M.
Chulkov, Evgueni V.
author Silkin, Igor V.
author_facet Silkin, Igor V.
Koroteev, Yury M.
Silkin, Viatcheslav M.
Chulkov, Evgueni V.
author_role author
author2 Koroteev, Yury M.
Silkin, Viatcheslav M.
Chulkov, Evgueni V.
author2_role author
author
author
dc.subject.none.fl_str_mv adlayers
density functional calculations
electronic surface states
gold
platinum
quantum-well states
spin-orbit splitting
topic adlayers
density functional calculations
electronic surface states
gold
platinum
quantum-well states
spin-orbit splitting
description We present a first-principles fully-relativistic study of surface and interface states in the n one monolayer (ML) Au/Pt(111) heterostructures. The modification of an unoccupied s - p -type surface state existing on a Pt(111) surface at the surface Brillouin zone center upon deposition of a few atomic Au layers is investigated. In particular, we find that the transformation process of such a surface state upon variation of the Au adlayer thickness crucially depends on the nature of the relevant quantum state in the adsorbate. When the Au adlayer consists of one or two monolayers and this relevant state has energy above the Pt(111) surface state position, the latter shifts downward upon approaching the Au adlayer. As a result, in the 1 ML Au/Pt(111) and 2 ML Au/Pt(111) heterostructures at the equilibrium adlayer position, the Pt-derived surface state experiences strong hybridization with the bulk electronic states and becomes a strong occupied resonance. In contrast, when the number n of atomic layers in the Au films increases to three or more, the Pt(111) surface state shifts upward upon reduction of the distance between the Pt(111) surface and the Au adlayer. At equilibrium, the Pt-derived surface state transforms into an unoccupied quantum-well state of the Au adlayer. This change is explained by the fact that the relevant electronic state in free-standing Au films with n ≥ 3 has lower energy in comparison to the Pt(111) surface state.
publishDate 2018
dc.date.none.fl_str_mv 2018
2019
2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10810/30942
url http://hdl.handle.net/10810/30942
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/grantAgreement/MINECO/FIS2016-76617-P/
info:eu-repo/grantAgreement/MINECO/FIS2016-75862-P/
https://www.mdpi.com/1996-1944/11/12/2569
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/3.0/es/
Atribución 3.0 España
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/3.0/es/
Atribución 3.0 España
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:Addi. Archivo Digital para la Docencia y la Investigación
instname:Universidad del País Vasco
instname_str Universidad del País Vasco
reponame_str Addi. Archivo Digital para la Docencia y la Investigación
collection Addi. Archivo Digital para la Docencia y la Investigación
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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