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dc.contributor.author
Marín, Pelayo
dc.contributor.author
Alonso, Julio A.
dc.contributor.author
German, Estefania
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dc.contributor.author
López, María J.
dc.date.available
2021-10-15T02:45:57Z
dc.date.issued
2020-08-13
dc.identifier.citation
Marín, Pelayo; Alonso, Julio A.; German, Estefania; López, María J.; Nanoalloys of Metals Which Do Not Form Bulk Alloys: The Case of Ag-Co; American Chemical Society; Journal of Physical Chemistry A; 124; 32; 13-8-2020; 6468-6477
dc.identifier.issn
1520-6106
dc.identifier.uri
http://hdl.handle.net/11336/143736
dc.description.abstract
Ag and Co metals do not form macroscopic solid or liquid alloys. However, AgmCon clusters have been produced in dual-target dual-laser vaporization experiments, and the same occurs for other pairs of immiscible metals. We have performed density functional calculations to shed light on this phenomenon. The main result, obtained for clusters with sizes m + n not larger than 11, is that the cohesive energies justify that those clusters can be formed starting from free Ag and Co atoms, which is the case in the vaporization experiments. At the same time, mixing of Ag and Co is difficult even at the nanoscale. This is revealed by the application of several miscibility criteria. Those two features become, nevertheless, compatible in the clusters. Even if the cluster sizes considered are small, the emerging trend becomes clear: Co atoms form a core in the inner part, surrounded by a shell of Ag atoms on the surface. A consequence is that core-shell clusters can be formed from pairs of metals that do not form macroscopic alloys. The magnetic moments μ of the AgmCon clusters are due mainly to the Co atoms, and the presence of Ag induces a reduction in the magnitude of μ.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
DFT
dc.subject
NANOALLOY
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AG
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CO
dc.subject.classification
Física de los Materiales Condensados
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Nanoalloys of Metals Which Do Not Form Bulk Alloys: The Case of Ag-Co
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-01-18T14:12:16Z
dc.journal.volume
124
dc.journal.number
32
dc.journal.pagination
6468-6477
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Washington D. C.
dc.description.fil
Fil: Marín, Pelayo. Universidad de Valladolid; España
dc.description.fil
Fil: Alonso, Julio A.. Universidad de Valladolid; España. Donostia International Physic Center ; España
dc.description.fil
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad de Valladolid; España
dc.description.fil
Fil: López, María J.. Universidad de Valladolid; España
dc.journal.title
Journal of Physical Chemistry A
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpca.0c02991
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c02991
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