Pulling and Stretching a Molecular Wire to Tune its Conductance

J Phys Chem Lett. 2015 Aug 6;6(15):2987-92. doi: 10.1021/acs.jpclett.5b01283. Epub 2015 Jul 29.

Abstract

A scanning tunnelling microscope is used to pull a polythiophene wire from a Au(111) surface while measuring the current traversing the junction. Abrupt current increases measured during the lifting procedure are associated with the detachment of molecular subunits, in apparent contradiction with the expected exponential decrease of the conductance with wire length. Ab initio simulations reproduce the experimental data and demonstrate that this unexpected behavior is due to release of mechanical stress in the wire, paving the way to mechanically gated single-molecule electronic devices.

Keywords: Molecular junction; density functionnal theory; polythiophene; scanning tunnelling microscopy.