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001     22140
005     20180210131514.0
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|a 10.1088/0953-8984/24/13/135501
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037 _ _ |a PreJuSER-22140
041 _ _ |a eng
082 _ _ |a 530
084 _ _ |2 WoS
|a Physics, Condensed Matter
100 1 _ |0 P:(DE-HGF)0
|a Di Napoli, S.
|b 0
245 _ _ |a Modelling impurity-assisted chain creation in noble-metal break junctions
260 _ _ |a Bristol
|b IOP Publ.
|c 2012
300 _ _ |a 135501
336 7 _ |a Journal Article
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440 _ 0 |0 3703
|a Journal of Physics: Condensed Matter
|v 24
|x 0953-8984
|y 13
500 _ _ |3 POF3_Assignment on 2016-02-29
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.
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.
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650 _ 2 |2 MeSH
|a Carbon: chemistry
650 _ 2 |2 MeSH
|a Copper: chemistry
650 _ 2 |2 MeSH
|a Gold Alloys: chemistry
650 _ 2 |2 MeSH
|a Hydrogen: chemistry
650 _ 2 |2 MeSH
|a Materials Testing
650 _ 2 |2 MeSH
|a Models, Molecular
650 _ 2 |2 MeSH
|a Nitrogen: chemistry
650 _ 2 |2 MeSH
|a Oxygen: chemistry
650 _ 2 |2 MeSH
|a Silver: chemistry
650 _ 7 |0 0
|2 NLM Chemicals
|a Gold Alloys
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650 _ 7 |0 7727-37-9
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650 _ 7 |2 WoSType
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700 1 _ |0 P:(DE-Juel1)VDB78175
|a Thiess, A.
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700 1 _ |0 P:(DE-Juel1)130548
|a Blügel, S.
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700 1 _ |0 P:(DE-Juel1)VDB37182
|a Mokrousov, Y.
|b 3
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773 _ _ |0 PERI:(DE-600)1472968-4
|a 10.1088/0953-8984/24/13/135501
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|p 135501
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|t Journal of physics / Condensed matter
|v 24
|x 0953-8984
|y 2012
856 7 _ |u http://dx.doi.org/10.1088/0953-8984/24/13/135501
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