title: Mechanically activated molecular switch through single-molecule pulling.
abstract: We investigate a prototypical single-molecule switch marrying force spectroscopy and molecular electronics far from the thermodynamic limit. We use molecular dynamics to simulate a conducting atomic force microscope mechanically manipulating a molecule bound to a surface between a folded state and an unfolded state while monitoring the conductance. Both the complexity and the unique phenomenology of single-molecule experiments are evident in this system. As the molecule unfolds/refolds, the average conductance reversibly changes over 3 orders of magnitude; however, throughout the simulation the transmission fluctuates considerably, illustrating the need for statistical sampling in these systems. We predict that emergent single-molecule signatures will still be evident with conductance blinking, correlated with force blinking, being observable in a region of dynamic bistability. Finally, we illustrate some of the structure-function relationships in this system, mapping the dominant interactions in the molecule for mediating charge transport throughout the pulling simulation.
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, Illinois 60208-3113, United States. ifranco@chem.northwestern.edu
authors.forename: Ignacio
authors.initials: I
authors.lastname: Franco
authors.forename: Christopher B
authors.initials: CB
authors.lastname: George
authors.forename: Gemma C
authors.initials: GC
authors.lastname: Solomon
authors.forename: George C
authors.initials: GC
authors.lastname: Schatz
authors.forename: Mark A
authors.initials: MA
authors.lastname: Ratner