%0 Journal Article
%A Di Napoli, S.
%A Thiess, A.
%A Blügel, S.
%A Mokrousov, Y.
%T Modelling impurity-assisted chain creation in noble-metal break junctions
%J Journal of physics / Condensed matter
%V 24
%@ 0953-8984
%C Bristol
%I IOP Publ.
%M PreJuSER-22140
%P 135501
%D 2012
%Z 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.
%X 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.
%K Carbon: chemistry
%K Copper: chemistry
%K Gold Alloys: chemistry
%K Hydrogen: chemistry
%K Materials Testing
%K Models, Molecular
%K Nitrogen: chemistry
%K Oxygen: chemistry
%K Silver: chemistry
%K Gold Alloys (NLM Chemicals)
%K Hydrogen (NLM Chemicals)
%K Silver (NLM Chemicals)
%K Carbon (NLM Chemicals)
%K Copper (NLM Chemicals)
%K Nitrogen (NLM Chemicals)
%K Oxygen (NLM Chemicals)
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%$ pmid:22392857
%U <Go to ISI:>//WOS:000302120100012
%R 10.1088/0953-8984/24/13/135501
%U https://juser.fz-juelich.de/record/22140