Ab initio description of the isomerization dynamics of surface-adsorbed molecular switches

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The continuing theme of this renewal proposal is to develop a first-principles, parameter-free description of the function of molecular switches adsorbed at solid surfaces. Controlling a corresponding photo-induced isomerization between different meta(stable) molecular conformations promises exciting nanotechnological applications e.g. with respect to logic and storage at the ultimate integration limit. For the prototypical system azobenzene at coinage metal surfaces our work in the first funding period has established a density-functional theory based Delta-Self-Consistent-Field approach that allows for an efficient calculation of ground- and excited-state potential energy surfaces. We now propose to employ and advance this methodology to perform explicit mixed quantum-classical dynamical simulations to gain detailed insight into conventional intra-molecular and novel substrate-mediated isomerization mechanisms for both parent and derivatized Azobenzene adsorbed at coinage metal surfaces.