TY  - JOUR
AU  - Di Napoli, S.
AU  - Thiess, A.
AU  - Blügel, S.
AU  - Mokrousov, Y.
TI  - Modelling impurity-assisted chain creation in noble-metal break junctions
JO  - Journal of physics / Condensed matter
VL  - 24
SN  - 0953-8984
CY  - Bristol
PB  - IOP Publ.
M1  - PreJuSER-22140
SP  - 135501
PY  - 2012
N1  - 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.
AB  - 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.
KW  - Carbon: chemistry
KW  - Copper: chemistry
KW  - Gold Alloys: chemistry
KW  - Hydrogen: chemistry
KW  - Materials Testing
KW  - Models, Molecular
KW  - Nitrogen: chemistry
KW  - Oxygen: chemistry
KW  - Silver: chemistry
KW  - Gold Alloys (NLM Chemicals)
KW  - Hydrogen (NLM Chemicals)
KW  - Silver (NLM Chemicals)
KW  - Carbon (NLM Chemicals)
KW  - Copper (NLM Chemicals)
KW  - Nitrogen (NLM Chemicals)
KW  - Oxygen (NLM Chemicals)
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
C6  - pmid:22392857
UR  - <Go to ISI:>//WOS:000302120100012
DO  - DOI:10.1088/0953-8984/24/13/135501
UR  - https://juser.fz-juelich.de/record/22140
ER  -