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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Crystalline Structure and Lithium-Ion Channel Formation in Self-Assembled Di-lithium Phthalocyanine: Theory and Experiments
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Crystalline Structure and Lithium-Ion Channel Formation in Self-Assembled Di-lithium Phthalocyanine: Theory and Experiments

机译：自组装二酞菁酞菁的晶体结构和锂离子通道形成：理论与实验

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摘要

The crystalline structure of di-lithium phthalocyanine (Li2Pc) is analyzed via a sequence of theoretical methods starting with ab-initio optimizations of a single molecule and dimers, followed by a series of classical molecular dynamics simulations that emulate four alternative crystalline structures. Calculated X-ray spectra are compared with those from experiments, and the results suggest that the features correspond to a dominant -phase, although similarities in the calculated spectrum of alternative phases may imply the possible existence of polymorphism in this material. Since Li2Pc has been proposed as a solid electrolyte for lithium-ion batteries, the existence of ion-conducting channels is examined through the analyses of the simulated structures. Dynamical properties such as the lithium-ionic diffusion coefficient are determined through the velocity autocorrelation function and compared to experimental values.
机译：通过一系列理论方法对二锂酞菁（Li2Pc）的晶体结构进行了分析，首先对单个分子和二聚体进行从头开始的优化，然后进行一系列经典的分子动力学模拟，以模拟四个替代的晶体结构。将计算出的X射线光谱与来自实验的X射线光谱进行了比较，结果表明，这些特征对应于主导相，尽管计算得出的替代相光谱相似，可能暗示该材料可能存在多态性。由于已经提出将Li2Pc用作锂离子电池的固体电解质，因此通过对模拟结构的分析来检查离子导电通道的存在。动力学特性（例如锂离子扩散系数）通过速度自相关函数确定，并与实验值进行比较。

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