"Tunneling Currents That Increase with Molecular Elongation".
dynamics simulations of the pulling with gDFTB computations of the transport properties in the Landauer limit.
Contrary to the usual exponential decay of tunneling currents with increasing molecular length, the simulations indicate that upon elongation electronic transport along the molecule increases 10-fold. The structural origin of this inverted trend in the transport is elucidated via a local
current analysis that reveals the dual role played by H-bonds in both stabilizing π-stacking for selected extensions and introducing additional electronic couplings between the complementary aromatic rings that also enhance tunneling currents across the molecule.
The simulations illustrate an inverted electromechanical single-molecule switch that is based on a novel class of transport extension behavior that can be achieved via mechanical manipulation and highlight the remarkable sensitivity of conductance measurements to the molecular conformation.
Tunneling Currents That Increase with Molecular Elongation.
Ignacio Franco,Gemma C. Solomon, George C. Schatz and Mark A. Ratner.
J. Am. Chem. Soc. 2011, 133, 15714–15720