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

这个奖项支持乔治城大学的Miklos Kertesz教授 在材料研究与教授汉斯Kuzmany的 维也纳大学Festkoerperphysik研究所。 他们分享一个 对结构、电子结构和振动的兴趣 导电聚合物的光谱学， 电活性材料领域 他们成功地合作， 解析共轭长度在光吸收中的作用 导电聚合物的原型。 现在他们将 解决与一个重要的指挥类相关的中心问题 衍生自聚噻吩的杂环聚合物。 他们将研究 通过环融合和侧基加成得到的两种交替形式。 奥地利集团将利用其实验专业知识， 振动光谱将被解释的理论 乔治城集团，利用其在量子化学方面的专业知识。 美国 小组已经制定了一个计算策略，用于预测 共轭杂环聚合物的结构和能隙。 的 维也纳小组已经开发出一种获得振动力的策略 以经验方式基于单体的常数。 在导电聚合物领域的研究使其本身成为一个 跨学科方法。 拟议的研究加入了 实验小组的互补专业知识和技能， 奥地利，在美国有一个理论小组。 和量子化学理论一起形成了一个理想的组合， 解析聚合物结构的工具。 结果应提供 深入了解这些新型电活性聚合物的本质，并 新的结构-性质关系。 这可能会导致 为了控制这些材料的性能变化，即， 设计具有所需光学和电子特性的新材料。

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.