Current-induced forces in molecular wires

Abstract

Current-induced forces in molecular wires and their role in weakening chemical bonds at the contacts and in the wire were explored using first-principles calculations. The effect was studied on a benzene molecule connected to two bulk electrodes via sulfur end groups. The current-induced forces in molecular devices induced unusual dynamical changes in the structure of the molecules. The absolute value of the current was found to be unaffected for biases as high as 5 V suggesting that the molecular wires were capable to operate at large electric fields without current-induced breakdown.