Journal Article

PreJuSER-22140

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Modelling impurity-assisted chain creation in noble-metal break junctions

Di Napoli, S. ; Thiess, A.FZJ* ; Blügel, S.FZJ* ; Mokrousov, Y.FZJ*

2012
IOP Publ. Bristol

This record in other databases:    

Please use a persistent id in citations: doi:10.1088/0953-8984/24/13/135501

Abstract: 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.

Keyword(s): Carbon: chemistry (MeSH) ; Copper: chemistry (MeSH) ; Gold Alloys: chemistry (MeSH) ; Hydrogen: chemistry (MeSH) ; Materials Testing (MeSH) ; Models, Molecular (MeSH) ; Nitrogen: chemistry (MeSH) ; Oxygen: chemistry (MeSH) ; Silver: chemistry (MeSH) ; Gold Alloys ; Hydrogen ; Silver ; Carbon ; Copper ; Nitrogen ; Oxygen ; J

Note: 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.

---

Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2012

---

Database coverage:
; Current Contents - Social and Behavioral Sciences ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

---