title: Single molecular conductance of tolanes: experimental and theoretical study on the junction evolution dependent on the anchoring group.
abstract: Employing a scanning tunneling microscopy based beak junction technique and mechanically controlled break junction experiments, we investigated tolane (diphenylacetylene)-type single molecular junctions having four different anchoring groups (SH, pyridyl (PY), NH(2), and CN) at a solid/liquid interface. The combination of current-distance and current-voltage measurements and their quantitative statistical analysis revealed the following sequence for junction formation probability and stability: PY > SH > NH(2) > CN. For all single molecular junctions investigated, we observed the evolution through multiple junction configurations, with a particularly well-defined binding geometry for PY. The comparison of density functional theory type model calculations and molecular dynamics simulations with the experimental results revealed structure and mechanistic details of the evolution of the different types of (single) molecular junctions upon stretching quantitatively.
authors.affiliation: Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland.
authors.forename: Wenjing
authors.initials: W
authors.lastname: Hong
authors.forename: David Zsolt
authors.initials: DZ
authors.lastname: Manrique
authors.forename: Pavel
authors.initials: P
authors.lastname: Moreno-García
authors.forename: Murat
authors.initials: M
authors.lastname: Gulcur
authors.forename: Artem
authors.initials: A
authors.lastname: Mishchenko
authors.forename: Colin J
authors.initials: CJ
authors.lastname: Lambert
authors.forename: Martin R
authors.initials: MR
authors.lastname: Bryce
authors.forename: Thomas
authors.initials: T
authors.lastname: Wandlowski
mesh_terms: D000114:Acetylene / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D011789:Quantum Theory
chemical_list: C044735:biphenylacetylene; D000114:Acetylene