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dc.contributor.author
Di Napoli, Solange Mariel
dc.contributor.author
Thiess, A.
dc.contributor.author
Blügel, S.
dc.contributor.author
Mokrousov, Y.
dc.date.available
2023-02-28T13:16:40Z
dc.date.issued
2012-03
dc.identifier.citation
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
dc.identifier.issn
0953-8984
dc.identifier.uri
http://hdl.handle.net/11336/189069
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
IOP Publishing
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Ab initio calculations
dc.subject
Atomic chains
dc.subject
Break junctions
dc.subject.classification
Física de los Materiales Condensados
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Modeling impurity-assisted chain creation in noble-metal break junctions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-02-26T15:31:47Z
dc.journal.volume
24
dc.journal.number
13
dc.journal.pagination
1-12
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
dc.description.fil
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
dc.description.fil
Fil: Thiess, A.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemania
dc.description.fil
Fil: Blügel, S.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemania
dc.description.fil
Fil: Mokrousov, Y.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemania
dc.journal.title
Journal of Physics: Condensed Matter
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0953-8984/24/13/135501
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1088/0953-8984/24/13/135501
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