INVESTIGADORES
DI NAPOLI Solange Mariel
artículos
Título:
Modelling impurity-assisted chain creation in noble-metal break junctions
Autor/es:
S. DI NAPOLI; A. THIESS; S. BLÜGEL; Y. MOKROUSOV
Revista:
JOURNAL OF PHYSICS CONDENSED MATTER
Editorial:
IOP PUBLISHING LTD
Referencias:
Lugar: Bristol; Año: 2012 vol. 24 p. 1355011 - 13550111
ISSN:
0953-8984
Resumen:
In this work we present the generalization of the model for chain formation in break-junctions, introduced by Thiess {it et al.}~cite{Alex08}, to zigzag transition-metal chains with $s$ and $p$ impurities. We apply this extended model tostudy the producibility trends for noble-metal chains with impurities, often presentin 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 toa significantly enhanced probability for chain formation in break junctions.
