Dissipative quantum dynamics and response of adsorbates on solid surfaces

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The objective of this project is development of new theoretical and computational methods to describe the dissipative dynamics and spectra of localized molecular phenomena at solid surfaces, where electronic excitation and atomic rearrangement are induced by collisions or by light absorption. Phenomena of interest are the photoinduced femtosecond dynamics (transient spectra, electron transfer, charge separation, and currents) of excited electrons at a nanostructured semiconductor surface, and the photoisomerization and photodissociation of an adsorbed cluster. Specific applications include Ag clusters adsorbed on Si surfaces, and systems doped with group III and V elements. The impact of the work includes features fundamental for the design of new materials for photovoltaics and photoelectrodes. Findings are of importance in the utilization of solar energy for electricity and fuels production. The computational methods developed are applicable to the dynamics of electronically excited biomolecules and photobiology (e.g vision, photosynthesis, and radiation damage of tissue). Additionally, these methods are relevant to Raman enhanced spectroscopy of species at surfaces. International conferences are to be organized to integrate research and education of graduate students and to disseminate interdisciplinary research. Research results are incorporated in graduate courses in collaboration with other faculty members at the University of Florida. Mentoring of undergraduate students includes underrepresented groups and training of postdoctoral associates on mathematical aspects of the theory is actively pursued. This award is funded by the Theory Models and Computational Methods program of the Chemistry Division.