title: Precursor configurations and post-rupture evolution of Ag-CO-Ag single-molecule junctions.
abstract: 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.
authors.affiliation: Department of Physics, Budapest University of Technology and Economics and MTA-BME Condensed Matter Research Group, 1111 Budapest, Budafoki ut 8, Hungary. halbritt@mono.eik.bme.hu.
authors.forename: Zoltán
authors.initials: Z
authors.lastname: Balogh
authors.forename: Dávid
authors.initials: D
authors.lastname: Visontai
authors.forename: Péter
authors.initials: P
authors.lastname: Makk
authors.forename: Katalin
authors.initials: K
authors.lastname: Gillemot
authors.forename: László
authors.initials: L
authors.lastname: Oroszlány
authors.forename: László
authors.initials: L
authors.lastname: Pósa
authors.forename: Colin
authors.initials: C
authors.lastname: Lambert
authors.forename: András
authors.initials: A
authors.lastname: Halbritter