Electronic Polarization in an Organic π-π Stacking Crystal
作者单位：Key Laboratory of Organic solidsInstitute of ChemistryChinese Academy of Sciences
会议名称：《第十三届全国量子化学会议》
会议日期：2017年
学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学]
摘 要：正Electronic polarization effect is of fundamental importance in the performance improvement of OPV,OLED and so forth. This effect can participate in multiple processes of organic photoelectric functional materials and organic charge transfer materials. To explore the distinction of the magnitude of the polarization energies, particularly at pi-pi packing direction, we selected organic molecular crystal TFDMN （1,2,3,4-Tetrafluoro-6,7-dimethylnaphthalene） to calculate the polarization *** crystal stacks anti-parallelly along pi-pi packing direction. In order to study whether it exists a