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

该奖项支持乔治城大学的Miklos Kertesz教授与维也纳大学Festkoerperphysik研究所的Hans Kuzmany教授在材料研究方面的合作。他们对导电聚合物的结构、电子结构和振动光谱都很感兴趣，这些都是电活性材料领域的前沿课题。他们合作成功地解决了共轭长度在聚乙炔（导电聚合物的原型）光学吸收中的作用。现在，他们将解决与一类重要的由聚噻吩衍生的导电杂环聚合物有关的核心问题。他们将研究两种由环熔合和侧基团加法得到的替代形式。奥地利小组将利用其实验专业知识生成振动光谱，由乔治敦理论小组利用其量子化学专业知识进行解释。美国小组开发了一种计算策略，用于预测共轭杂环聚合物的结构和能隙。维也纳小组已经开发出一种策略，以经验的方式获得基于单体的振动力常数。导电聚合物领域的研究适合采用跨学科的方法。拟议的研究将奥地利的一个实验小组与美国的一个理论小组的互补专业知识和技能结合起来，振动光谱学和量子化学理论共同形成了解决聚合物结构的理想工具组合。这些结果将为这些新的电活性聚合物的性质和新的结构-性能关系提供见解。这可能会导致控制这些材料性质变化的能力，也就是说，设计具有所需光学和电子性质的新材料。

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.