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中文摘要：
以苯环连接二芳烯为研究对象,利用第一性原理计算方法和非平衡格林函数理论,研究了其开关机理及F取代对二芳烯分子开关的影响.计算结果表明,小偏压下通过闭环态体系的电流远大于通过开环态体系的电流,说明小偏压下二芳烯体系的开关行为是稳定的,而F取代会显著提高体系的开关性能.
英文摘要：
Based on ab initio methods and nonequilibrium Green＇s function theory, we have investigated the photoswitching mechanism of diarylethenes with a phenyl linker and the effect of F-substituent on the photoswitchable performance. Numerical results show that the current through the closed-state system is larger than that through the open-state system under small bias, indicating the switching behavior is stable under small bias, and the photoswitchable performance can be improved by F-substituent significantly.
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