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The dynamics of a molecular junction consisting of a PTCDA molecule betweenthe tip of a scanning tunneling microscope and a Ag(111) surface have beeninvestigated experimentally and theoretically. Repeated switching of a PTCDAmolecule between two conductance states is studied by low-temperature scanningtunneling microscopy for the first time, and is found to be dependent on thetip-substrate distance and the applied bias. Using a minimal model Hamiltonianapproach combined with density-functional calculations, the switching is shownto be related to the scattering of electrons tunneling through the junction,which progressively excite the relevant chemical bond. Depending on thedirection in which the molecule switches, different molecular orbitals areshown to dominate the transport and thus the vibrational heating process. Thisin turn can dramatically affect the switching rate, leading to non-monotonicbehavior with respect to bias under certain conditions. In this work, ratherthan simply assuming a constant density of states as in previous works, it wasmodeled by Lorentzians. This allows for the successful description of thisnon-monotonic behavior of the switching rate, thus demonstrating the importanceof modeling the density of states realistically.

Dynamical bi-stability of single-molecule junctions: A combined experimental/theoretical study of PTCDA on Ag(111)