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@ARTICLE{DiNapoli:22140,
      author       = {Di Napoli, S. and Thiess, A. and Blügel, S. and Mokrousov,
                      Y.},
      title        = {{M}odelling impurity-assisted chain creation in noble-metal
                      break junctions},
      journal      = {Journal of physics / Condensed matter},
      volume       = {24},
      issn         = {0953-8984},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {PreJuSER-22140},
      pages        = {135501},
      year         = {2012},
      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.},
      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.},
      keywords     = {Carbon: chemistry / Copper: chemistry / Gold Alloys:
                      chemistry / Hydrogen: chemistry / Materials Testing /
                      Models, Molecular / Nitrogen: chemistry / Oxygen: chemistry
                      / Silver: chemistry / Gold Alloys (NLM Chemicals) / Hydrogen
                      (NLM Chemicals) / Silver (NLM Chemicals) / Carbon (NLM
                      Chemicals) / Copper (NLM Chemicals) / Nitrogen (NLM
                      Chemicals) / Oxygen (NLM Chemicals) / J (WoSType)},
      cin          = {IAS-1 / JARA-FIT / JARA-SIM / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / $I:(DE-82)080009_20140620$ /
                      I:(DE-Juel1)VDB1045 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:22392857},
      UT           = {WOS:000302120100012},
      doi          = {10.1088/0953-8984/24/13/135501},
      url          = {https://juser.fz-juelich.de/record/22140},
}