Piezo-Actuated MOF@SAW Devices

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The Oberhofer/Volkmer/Wixforth consortium is going to develop novel piezo-responsive coordination frameworks (CF) which will be placed on Surface-Acoustic Wave (SAW) devices in order to stimulate and to investigate electric field-induced framework dynamics. Novel piezo-responsive CFs will be synthesized, including unbound molecular rotors (uR), spatially confined in rigid CFs (uR@rCFs), axially mounted rotors (amR) in rigid CFs (amR@rCFs), as well as hinged CFs displaying a giant piezoelectric response.MOF@SAW devices of piezo-responsive CFs shall be constructed serving a dual purpose of framework actuation on one hand (i.e. giant piezoelectric distortion of CFs, stimulated rotation of CF-mounted dipolar rotors), as well as detection of the dielectric response function, on the other hand. Theoretical investigations at different levels shall serve to model the spontaneous polarization of framework compounds and their dielectric response characteristics. For the latter, density functional tight binding approaches as well as force-field based MD simulations of vectorial or activated mass transport phenomena in the CFs will be performed. A novel polarisable force field will be introduced in order to describe the internal electrostatic interactions of the framework’s building units as well as its response towards external static and time-dependent electrical fields accurately.