摘要
本文以电荷守恒定律为基础,讨论了由四氰基对二次甲基苯醌(TCNQ)和四硫代富瓦稀(TTF)为主体的分子器件的通导机理;采用量子化学自洽场计算方法,计算了它们的中性分子对和正负离子对的能量以及电子结构;并在此基础上讨论了该分子器件的整流原理及筛选适于制作分子整流器件的分子的条件。
Based on the principle of electric charge conservation, the rectification mechanism of molecular device constructed mainly by 7,7,8,8 ?Tetracyanoquinodimethane (TCNQ) and Tetrathiafulvalene (TTF) was studied. The self ?consistentfield calculation method of quantum chemistry was used to calculate the energies and electron structures of neutral moleculepairs and of positive-negative ionpairs in TCNQ and TTF. Finally, the rectification principle of this molecular device and the conditions for selecting the suitable molecules to construct the molecular device are discussed.
