Unidirectional Rolling Motion of Nanocars Induced by Electric Field

Understanding microscopic mechanisms of motion of artificial molecular machines is fundamentally important for scientific and technological progress. It is known that electric field might strongly influence structures and dynamic properties of molecules at the nanoscale level. Specifically, it is possible to induce conformational changes and the directional motion in many surface-bound molecules by electric field in scanning tunneling microscopy (STM) experiments. Utilizing a recently developed theoretical method to describe charge transfer phenomena for fullerenes near metal surfaces, in this work we theoretically investigated dynamics of fullerene-based nanocars in the presence of external electric field. Our approach is based on classical rigid-body molecular dynamics simulations that allow us to fully analyze dynamics of nanocars on gold surfaces. Theoretical calculations predict that it is possible to drive nonpolar nanocars unidirectionally with the help of external electric field. It is shown also that charge transfer effects play a critical role in driving nanocars and for understanding mechanisms of the directionality of the observed motion. Our theoretical predictions explain experimental observations on moving nanocars along metal surfaces.