Modeling impurity-assisted chain creation in noble-metal break junctions

Autores
Di Napoli, Solange Mariel; Thiess, A.; Blügel, S.; Mokrousov, Y.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work we present the generalization of the model for chain formation in break junctions, introduced by Thiess etal (2008 Nano Lett. 8 2144), to zigzag transition-metal chains with s and p impurities. We apply this extended model to study the producibility trends for noble-metal chains with impurities, often present in break junction experiments, namely, Cu, Ag and Au chains with H, C, O and N adatoms. Providing the material-specific parameters for our model from systematic full-potential linearized augmented plane-wave first-principles calculations, we find that the presence of such impurities crucially affects the binding properties of the noble-metal chains. We reveal that both the impurity-induced bond strengthening and the formation of zigzag bonds can lead to a significantly enhanced probability for chain formation in break junctions.
Fil: Di Napoli, Solange Mariel. Comisión Nacional de Energía Atómica. Gerencia de Área Investigaciones y Aplicaciones No Nucleares. Gerencia Física (CAC). Departamento de Física de la Materia Condensada; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Thiess, A.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemania
Fil: Blügel, S.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemania
Fil: Mokrousov, Y.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemania
Materia
Ab initio calculations
Atomic chains
Break junctions
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/189069
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Modeling impurity-assisted chain creation in noble-metal break junctionsDi Napoli, Solange MarielThiess, A.Blügel, S.Mokrousov, Y.Ab initio calculationsAtomic chainsBreak junctionshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work we present the generalization of the model for chain formation in break junctions, introduced by Thiess etal (2008 Nano Lett. 8 2144), to zigzag transition-metal chains with s and p impurities. We apply this extended model to study the producibility trends for noble-metal chains with impurities, often present in break junction experiments, namely, Cu, Ag and Au chains with H, C, O and N adatoms. Providing the material-specific parameters for our model from systematic full-potential linearized augmented plane-wave first-principles calculations, we find that the presence of such impurities crucially affects the binding properties of the noble-metal chains. We reveal that both the impurity-induced bond strengthening and the formation of zigzag bonds can lead to a significantly enhanced probability for chain formation in break junctions.Fil: Di Napoli, Solange Mariel. Comisión Nacional de Energía Atómica. Gerencia de Área Investigaciones y Aplicaciones No Nucleares. Gerencia Física (CAC). Departamento de Física de la Materia Condensada; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Thiess, A.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; AlemaniaFil: Blügel, S.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; AlemaniaFil: Mokrousov, Y.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; AlemaniaIOP Publishing2012-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/189069Di Napoli, Solange Mariel; Thiess, A.; Blügel, S.; Mokrousov, Y.; Modeling impurity-assisted chain creation in noble-metal break junctions; IOP Publishing; Journal of Physics: Condensed Matter; 24; 13; 3-2012; 1-120953-8984CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0953-8984/24/13/135501info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/24/13/135501info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:54:10Zoai:ri.conicet.gov.ar:11336/189069instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:54:10.759CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Modeling impurity-assisted chain creation in noble-metal break junctions
title Modeling impurity-assisted chain creation in noble-metal break junctions
spellingShingle Modeling impurity-assisted chain creation in noble-metal break junctions
Di Napoli, Solange Mariel
Ab initio calculations
Atomic chains
Break junctions
title_short Modeling impurity-assisted chain creation in noble-metal break junctions
title_full Modeling impurity-assisted chain creation in noble-metal break junctions
title_fullStr Modeling impurity-assisted chain creation in noble-metal break junctions
title_full_unstemmed Modeling impurity-assisted chain creation in noble-metal break junctions
title_sort Modeling impurity-assisted chain creation in noble-metal break junctions
dc.creator.none.fl_str_mv Di Napoli, Solange Mariel
Thiess, A.
Blügel, S.
Mokrousov, Y.
author Di Napoli, Solange Mariel
author_facet Di Napoli, Solange Mariel
Thiess, A.
Blügel, S.
Mokrousov, Y.
author_role author
author2 Thiess, A.
Blügel, S.
Mokrousov, Y.
author2_role author
author
author
dc.subject.none.fl_str_mv Ab initio calculations
Atomic chains
Break junctions
topic Ab initio calculations
Atomic chains
Break junctions
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work we present the generalization of the model for chain formation in break junctions, introduced by Thiess etal (2008 Nano Lett. 8 2144), to zigzag transition-metal chains with s and p impurities. We apply this extended model to study the producibility trends for noble-metal chains with impurities, often present in break junction experiments, namely, Cu, Ag and Au chains with H, C, O and N adatoms. Providing the material-specific parameters for our model from systematic full-potential linearized augmented plane-wave first-principles calculations, we find that the presence of such impurities crucially affects the binding properties of the noble-metal chains. We reveal that both the impurity-induced bond strengthening and the formation of zigzag bonds can lead to a significantly enhanced probability for chain formation in break junctions.
Fil: Di Napoli, Solange Mariel. Comisión Nacional de Energía Atómica. Gerencia de Área Investigaciones y Aplicaciones No Nucleares. Gerencia Física (CAC). Departamento de Física de la Materia Condensada; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Thiess, A.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemania
Fil: Blügel, S.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemania
Fil: Mokrousov, Y.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemania
description In this work we present the generalization of the model for chain formation in break junctions, introduced by Thiess etal (2008 Nano Lett. 8 2144), to zigzag transition-metal chains with s and p impurities. We apply this extended model to study the producibility trends for noble-metal chains with impurities, often present in break junction experiments, namely, Cu, Ag and Au chains with H, C, O and N adatoms. Providing the material-specific parameters for our model from systematic full-potential linearized augmented plane-wave first-principles calculations, we find that the presence of such impurities crucially affects the binding properties of the noble-metal chains. We reveal that both the impurity-induced bond strengthening and the formation of zigzag bonds can lead to a significantly enhanced probability for chain formation in break junctions.
publishDate 2012
dc.date.none.fl_str_mv 2012-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/189069
Di Napoli, Solange Mariel; Thiess, A.; Blügel, S.; Mokrousov, Y.; Modeling impurity-assisted chain creation in noble-metal break junctions; IOP Publishing; Journal of Physics: Condensed Matter; 24; 13; 3-2012; 1-12
0953-8984
CONICET Digital
CONICET
url http://hdl.handle.net/11336/189069
identifier_str_mv Di Napoli, Solange Mariel; Thiess, A.; Blügel, S.; Mokrousov, Y.; Modeling impurity-assisted chain creation in noble-metal break junctions; IOP Publishing; Journal of Physics: Condensed Matter; 24; 13; 3-2012; 1-12
0953-8984
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0953-8984/24/13/135501
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/24/13/135501
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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