Vibronic effects on resonant electron conduction through single molecule junctions

The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green’s function methods. Considering molecular junctions where a central phenyl ring is coupled via (alkane)thiol-bridges to gold electrodes, it is shown that – depending on the distance between the electronic $\pi$-system and the metal – electronic-vibrational coupling may result in pronounced vibrational substructures in the transmittance, a significantly reduced current as well as a quenching of negative differential resistance effects.