U.S.-Austria Cooperative Research on the Electronic Structure of Polymers with Narrow Energy Gap

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This award supports Professor Miklos Kertesz of Georgetown University to collaborate in materials research with Professor Hans Kuzmany of the Institute for Festkoerperphysik, University of Vienna. They share an interest in the structure, electronic structure and vibrational spectroscopy of conducting polymers, topics at the forefront of the electroactive materials field. They have collaborated successfully on resolving the role of conjugation length in the optical absorption of polyacetylene, the prototype conducting polymer. Now they will address central issues relating to an important class of conducting heterocyclic polymers derived from polythiophene. They will study two alternate forms derived by ring fusion and by side group addition. The Austrian group will use its experimental expertise to generate vibrational spectra that will be interpreted by the theoretical Georgetown group, using its expertise in quantum chemistry. The U.S. group has developed a calculational strategy for the prediction of structure and energy gap of conjugated heterocyclic polymers. The Viennese group has developed a strategy to obtain vibrational force constants based on monomers in an empirical fashion. Research in the field of conducting polymers lends itself to an interdisciplinary approach. The proposed research joins the complementary expertise and skills of an experimental group in Austria with a theoretical group in the U.S. Vibrational spectroscopy and quantum chemical thoery together form an ideal combination of tools to resolve polymeric structure. The results should provide insights into the nature of these new electroactive polymers and to new structure-property relationships. This may lead to the ability to control the variations of properties of these materials, that is, to design new materials with desired optical and electronic properties.