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Experimental correlation analysis and first-principles theory are used toprobe the structure and evolution of Ag-CO-Ag single-molecule junctions, bothbefore the formation, and after the rupture of the junctions. Two dimensionalcorrelation histograms and conditional histograms demonstrate that prior to thesingle-molecule bridge configuration the CO molecule is already bound parallelto the Ag single-atom contact. This molecular precursor configuration isaccompanied by the opening of additional conductance channels compared to thesingle-channel transport in pure Ag monoatomic junctions. To investigate thepost-rupture evolution of the junction we introduce a cross-correlationanalysis between the opening and the subsequent closing conductance traces.This analysis implies that the molecule is bound rigidly to the apex of oneelectrode, and so the same single-molecule configuration is re-established asthe junction is closed. The experimental results are confirmed by ab initiosimulations of the evolution of contact geometries, transmission eigenvaluesand scattering wavefunctions.

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