Current-Induced Forces in Molecular Wires

We report first-principles calculations of current-induced forces in molecular wires for which experiments are available. We investigate, as an example, the effect of current-induced forces on a benzene molecule connected to two bulk electrodes via sulfur end groups. We find that the molecule twists around an axis perpendicular to its plane and undergoes a “breathing” oscillation at resonant tunneling via antibonding states. However, current-induced forces do not substantially affect the absolute value of the current for biases as high as 5 V, suggesting that molecular wires can operate at very large electric fields without current-induced breakdown. © 2002 The American Physical Society.