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Precursor configurations and post-rupture evolution of Ag-CO-Ag single-molecule junctions

Research output: Contribution to Journal/MagazineJournal articlepeer-review

  • Zoltan Balogh
  • David Visontai
  • Peter Makk
  • Katalin Gillemot
  • Laszlo Oroszlany
  • Laszlo Posa
  • Colin Lambert
  • Andras Halbritter
<mark>Journal publication date</mark>21/12/2014
Issue number24
Number of pages8
Pages (from-to)14784-14791
Publication StatusPublished
Early online date29/09/14
<mark>Original language</mark>English


Experimental correlation analysis and first-principles theory are used to probe the structure and evolution of Ag-CO-Ag single-molecule junctions both before the formation and after the rupture of the junctions. Two dimensional correlation histograms and conditional histograms demonstrate that prior to the single-molecule bridge configuration the CO molecule is already bound parallel to the Ag single-atom contact. This molecular precursor configuration is accompanied by the opening of additional conductance channels compared to the single-channel transport in pure Ag monoatomic junctions. To investigate the post-rupture evolution of the junction we introduce a cross-correlation analysis between the opening and the subsequent closing conductance traces. This analysis implies that the molecule is bound rigidly to the apex of one electrode, and so the same single-molecule configuration is re-established as the junction is closed. The experimental results are confirmed by ab initio simulations of the evolution of contact geometries, transmission eigenvalues and scattering wavefunctions.