Artículo
Modeling impurity-assisted chain creation in noble-metal break junctions
Fecha de publicación:
03/2012
Editorial:
IOP Publishing
Revista:
Journal of Physics: Condensed Matter
ISSN:
0953-8984
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
Ab initio calculations
,
Atomic chains
,
Break junctions
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Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
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
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