Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Precursor configurations and post-rupture evolution of Ag-CO-Ag single-molecule junctions
AU - Balogh, Zoltan
AU - Visontai, David
AU - Makk, Peter
AU - Gillemot, Katalin
AU - Oroszlany, Laszlo
AU - Posa, Laszlo
AU - Lambert, Colin
AU - Halbritter, Andras
PY - 2014/12/21
Y1 - 2014/12/21
N2 - 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.
AB - 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.
KW - BREAK-JUNCTIONS
KW - CONDUCTANCE
KW - CONTACTS
KW - ELECTRODES
KW - TRANSPORT
KW - MECHANICS
KW - CHAINS
KW - ATOMS
U2 - 10.1039/c4nr04645e
DO - 10.1039/c4nr04645e
M3 - Journal article
VL - 6
SP - 14784
EP - 14791
JO - Nanoscale
JF - Nanoscale
SN - 2040-3364
IS - 24
ER -