This title appears in the Scientific Report :
2012
Please use the identifier:
http://dx.doi.org/10.1088/0953-8984/24/13/135501 in citations.
Modelling impurity-assisted chain creation in noble-metal break junctions
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 et al (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 i...
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Personal Name(s): | Di Napoli, S. |
---|---|
Thiess, A. / Blügel, S. / Mokrousov, Y. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien; PGI-1 Jülich-Aachen Research Alliance - Simulation Sciences; JARA-SIM JARA-FIT; JARA-FIT |
Published in: | Journal of physics / Condensed matter, 24 (2012) S. 135501 |
Imprint: |
Bristol
IOP Publ.
2012
|
Physical Description: |
135501 |
DOI: |
10.1088/0953-8984/24/13/135501 |
PubMed ID: |
22392857 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Journal of Physics: Condensed Matter
24 |
Subject (ZB): | |
Publikationsportal JuSER |
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520 | |a In this work we present the generalization of the model for chain formation in break junctions, introduced by Thiess et al (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. | ||
650 | 2 | |2 MeSH |a Carbon: chemistry | |
650 | 2 | |2 MeSH |a Copper: chemistry | |
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500 | |a The authors kindly thank Professors J M van Ruitenbek and E Scheer for inspiring and fruitful discussions. YM gratefully acknowledges funding under the HGF-YIG Programme VH-NG-513 and SDN acknowledges funding from Conicet, PIP00258. | ||
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