Objective
The proposal addresses theoretically and experimentally new, hitherto only marginally treated elements of molecular charge transfer between metallic electrodes and solute molecules in contact with the solid-liquid interface. The fundamental electrochemical process, in situ scanning tunnelling microscopy (STM), and untraditional nanoscale molecular systems are addressed.
The objectives are, first to construct a new theory of electrochemical electron transfer (ET) using electronic density functionals, combined with polarization and other interactions with the solvent medium, and to convert the density functionals to metallic and molecular wave functions. This will be followed by case studies of long-range ET through self-assembled films and adsorbed metalloproteins. Proposal objectives are, next to construct a theory of in situ STM of large adsorbates including biological macromolecules, with focus on electronic-vibrational coupling of the solute adsorbate. Particular attention will be given to observable tunnel spectroscopic correlations. New data for in situ STM imaging and tunnel spectroscopy of adsorbed metalloproteins and synthetic nanomolecular structures will also be provided. Concepts and formalism will, finally be extended to the interfacial ET behaviour of adsorbed donor-acceptor molecules (molecular current rectification and amplification) and other interfacial device-like systems. The will be illustrated by identified untraditional but well-defined functional nanoscale systems such as metalloporphyrin arrays.
The proposal rests on combined specialist expertise of the teams in areas of theoretical physics, chemical physics, computational science, electrochemistry, scanning probe microscopy, and biophysics/ biochemistry. The research will address the objectives by coherent efforts based on state-of-the-art methodology in all the expert areas of the team members.
The proposal is forwarded by a team who has cooperated for a long time and shown able to complete major joint projects. Team members have been engaged in charge transfer science since the pioneering days, with past and recent discoveries recognized by many joint publications in major international journals and invited contributions at major international scientific events. Team members also cooperate with high-technology industrial companies. The results are innovative, and will provide quite new levels of understanding of the multifarious and complicated molecular events in fundamental and applied interfacial charge transfer. They will also be a highly useful guide to construction and analysis of new electrochemical, STM, and nanoscale molecular systems of fundamental and technological importance.
Expected results are summarized in milestones. In the electrochemical ET part these are calculation of theoretical interfacial currents based on surface electronic density functionals, electronic wave functions, multiphonon electronic-vibrational coupling, and experimental data acquisition and analysis of strategically selected transition metal complex and redox metalloprotein systems. Results on in situ STM are, theory of in situ STM and interfacial ET through molecular adsorbate energy levels, based on kinetic master equation schemes, and on specific coherent tunnelling and other tunnel mechanisms. The results extend to imaging and investigation of current-voltage and other functional relations of the same target systems as in the electrochemical part. The results are, finally, expected to become a basis for functional principles and analysis of identified new interfacial nanoscale molecular systems.
Fields of science (EuroSciVoc)
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Programme(s)
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Topic(s)
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Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
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Funding Scheme
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Coordinator
2800 Lyngby
Denmark
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