Modelling impurity-assisted chain creation in noble-metal break junctions
In this work we present the generalization of the model for chain formation in break-junctions, introduced by Thiess {\it et al.} [\onlinecite{Alex08}], to zigzag transition-metal chains with \(s\) and \(p\) impurities. We apply this extended model to study the producibility trends for noble-metal c...
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Veröffentlicht in: | arXiv.org 2011-12 |
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Sprache: | eng |
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Zusammenfassung: | In this work we present the generalization of the model for chain formation in break-junctions, introduced by Thiess {\it et al.} [\onlinecite{Alex08}], 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. |
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ISSN: | 2331-8422 |
DOI: | 10.48550/arxiv.1112.1339 |