Electronic Structure of Pristine and Highly Doped ConductingPolymers

原始和高掺杂导电聚合物的电子结构

• 批准号: 9115548
• 负责人: Miklos Kertesz
• 金额: $ 16.2万
• 依托单位: Georgetown University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-11-01 至 1995-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9115548&HistoricalAwards=false
• 关键词: Electronic; Structure; Pristine; Highly; Doped

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. %%%

将进行的研究将有助于设计具有所需物理性能的新材料。 这项研究将基于了解影响电活性聚合物结构和电子性能的因素。 该工作的第一部分涉及电活性聚合物的“能带结构工程”。 这是通过精确的总能量和梯度计算的结合来实现的，首先可以对几何结构进行可靠的预测，而这是从实验数据中不容易获得的。 基于已建立的结构，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。 在研究的第二部分中，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缩放计算，但不使用聚合物的经验数据，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方面更加有用，而目前的结构数据要么不完整，要么无法获得。 %%%