Electronic Structure of Pristine and Highly Doped ConductingPolymers

将进行研究，以帮助设计具有所需物理性能的新材料。这项研究将建立在了解影响电活性聚合物结构和电子性质的因素的基础上。工作的第一部分涉及电活性聚合物的“能带结构工程”。这是由于精确的总能量和梯度计算的结合，首先导致了对几何结构的可靠预测，而这是从实验数据中不易获得的。基于所建立的结构，可以进行准确的能带结构预测。考虑了非平面性、三维、相互作用和孤子晶格的影响。将分析化学成分的变化。在第二部分的研究中，我们将计算共轭聚合物的振动光谱。该方法依赖于单体和二聚体的经验比例计算，但不使用来自聚合物的经验数据，应该使实验红外和拉曼光谱在确定一大类重要材料的结构特征时更有用，目前的结构数据要么不完整，要么不可能获得。%%%

Research will be undertaken which will assist in the design of new materials with desired physical properties. This research will be based on understanding the factors which influence the structure and electronic properties of electroactive polymers. The first part of the work deals with the "band structure engineering" of electroactive polymers. This is made possible by a combination of accurate total energy and gradient calculations first leading to reliable predictions of the geometric structure which is not readily available from experimental data. Based on the established structures, accurate band structure predictions can be carried out. The effects of non-planarity, three-dimensional, interactions and soliton lattices are taken into account. Variations of chemical composition will be analyzed. In the second part of the research, the vibrational spectra of conjugated polymers will be calculated. The approach, which relies on empirical scaling calculations on monomers and dimers but does not use empirical data from the polymer, should make experimental infrared and Raman spectra much more useful in determining structural features of a large class of important materials for which present structural data is either incomplete or impossible to obtain. %%%