（EDT-TTF-OX）_2AsF_6手性分子导体的电荷敏感振动模
Charge-sensitive vibrational modes in the (EDT-TTF-OX)_2AsF_6 chiral molecular conductors
摘要：
测定了三种手性分子导体（EDT-TTF-OX）_2AsF_6的红外和拉曼光谱随温度的变化。在EDT-TTF-OX的C=C伸缩振动的频率范围内，基于使用密度泛函理论（DFT）方法对中性和氧化的EDT-TTF-OX的理论计算来识别电荷敏感模式。在频率与分子上电荷呈线性关系的假设下，分析了（EDT-TTF-OX）_2AsF_6材料的拉曼和红外光谱中C=C伸缩模的位置。在所有研究的材料中，EDT-TTF-OX供体分子上的电荷密度估计为+0.5，并且不随温度变化。因此，在（EDT-TTF-X）_2AsF_6手性分子导体中观察到的低温M-I跃迁与电荷有序机制无关。
英文摘要：
Infrared and Raman spectra of the three chiral molecular conductors (EDT-TTF-OX)_2AsF_6, comprising two salts based on enantiopure EDT-TTF-OX donor molecules and one based on their racemic mixture, have been measured as a function of temperature. In the frequency range of the C=C stretching vibrations of EDT-TTF-OX, charge-sensitive modes are identified based on theoretical calculations for neutral and oxidized EDT-TTF-OX using density functional theory (DFT) methods. The positions of the C=C stretching modes in both Raman and infrared spectra of the (EDT-TTF-OX)_2AsF_6 materials are analyzed assuming linear relationship between the frequency and charge on the molecule. The charge density on the EDT-TTF-OX donor molecule is estimated to be +0.5 in all the investigated materials and does not change with temperature. Therefore it is suggested, that M-I transition observed in (EDT-TTF-X)_2AsF_6 chiral molecular conductors at low temperature is not related to the charge ordering mechanism.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
