Electronic Structure of Pristine and Highly Doped ConductingPolymers

将进行研究，这将有助于设计新的 具有所需物理特性的材料。 这项研究将是 基于对影响结构的因素的理解， 和电活性聚合物的电子性质。 第一 部分工作涉及的“能带结构工程”的 电活性聚合物 这是通过以下组合实现的： 精确的总能量和梯度计算， 几何结构的可靠预测， 容易从实验数据中获得。 基于所建立的 结构，可以进行准确的能带结构预测。 非平面性、三维、相互作用和 考虑了孤子晶格。 化学变化 将进行成分分析。 在研究的第二部分， 将计算共轭聚合物的振动光谱。 该方法依赖于经验缩放计算， 单体和二聚体，但不使用来自 聚合物，应使实验红外和拉曼光谱多 更有用的是确定一大类的结构特征， 重要的材料，目前的结构数据是 不完整或不可能获得。 %%%

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. %%%