Current-driven dynamics in molecular junctions: endohedral fullerenes

We introduce a new paradigm for single molecule devices based on electronic actuation of the internal atom/cluster motion within a fullerene cage. By combining electronic structure calculations with dynamical simulations, we explore current-triggered dynamics in endohedrally doped fullerene molecular junctions. Inelastic electron tunneling through a Li atom localized resonance in the Au-Li@C₆₀-Au junction initiates fascinating, strongly coupled 2D dynamics, wherein the Li atom exhibits large amplitude oscillation with respect to the fullerene wall and the fullerene cage bounces between the gold electrodes, slightly perturbed by the embedded atom motion. Implications to the fields of single molecule electronics and nanoelectromechanical systems are discussed.