稠合噻吩自由基负离子的慢电子速度成像研究

As one class of the most important heterocyclic aromatic compounds, thienoacenes serve as a focal point of on-going research owing to the central role it plays in the challenges facing modern science and technology. Specically, those thienoacene-based materials possess various particular properties, which make them promising as photochromic molecular switches, organic semiconductors, solar cells, light-emitting diodes and field-effect transistors. For many of these applications, the unique photoelectrical properties and excellent device performance at the molecular level originate from their fundamental geometrical and electronic structures and the proper frontier molecular orbitals. Hence, understanding the electronic structure and spectroscopy of thienoacenes is of primary importance, especically for the ground state, excited states, and the frontier molecular orbitals. In the present proposal, the thienoacene radical anions are generated by electron attachment to neutral molecules, and their photoelectron-detachment is investigated to obtain the photoelectron spectra and photoelectron angular distributions using anion slow photoelectron velocity-map imaging spectroscopy. By means of Franck-Condon simulations and molecular orbital analysis, a synergic combination of experiment and theory will provided new insight into the geometrical structures and fine electrical properties of the neutral thienoacenes. It is hoped that the analysis of such compounds will contribute to a better understanding of their structure-property relationships, in such a way that the design of new materials with a view to achieving desired performance in devices and circuits will be facilitated.

作为一类非常重要的芳香杂环化合物，稠合噻吩是现代科学技术正在不断研究的热点。特别是那些基于稠合噻吩的材料拥有许多特殊的性质，使得它们成为极具潜力的光致变色分子开关、有机半导体、太阳能电池、发光二极管和场效应晶体管。对于这众多的应用，稠合噻吩分子光电性质及在材料应用中的性能源自于材料分子本身的几何电子结构和合适的前线轨道。因此理解稠合噻吩的基本电子结构、光谱首等重要，尤其是它们的基态和激发态信息、前线轨道特征。本项目拟以电子贴附稠合噻吩生成的自由基负离子为研究对象，利用慢电子速度成像技术研究其光脱附过程，得到相应的光电子能谱和光电子角分布。实验结合理论计算，通过Franck-Condon模拟和分子轨道分析研究中性稠合噻吩的几何和精细电子结构。通过电子结构分析深入考察这些化合物的结构－性能关系，以便促进实现有机电子器件特定性能的新材料设计。

作为一类非常重要的芳香杂环化合物，噻吩类化合物是现代科学技术正在不断研究的热点。噻吩类化合物分子光电性质及在材料应用中的性能源自于材料分子本身的几何电子结构和合适的前线轨道。因此理解噻吩类化合物的基本电子结构、光谱首等重要，尤其是它们的基态和激发态信息、前线轨道特征。本项目利用光电子速度成像能谱仪结合量子化学理论计算研究噻吩类化合物的电子几何结构性质。实验结合理论计算，通过Franck-Condon模拟和分子轨道分析研究中性噻吩类化合物的几何结构和精细电子结构。通过电子结构分析深入考察这些化合物的结构－性能关系，以便促进实现有机电子器件特定性能的新材料设计。