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Combined experimental and computational study of high-pressure behavior of triphenylene

机译:联苯高压行为的组合实验与计算研究

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摘要

We have performed measurements of Raman scattering, synchrotron x-ray diffraction, and visible transmission spectroscopy combined with density functional theory calculations to study the pressure effect on solid triphenylene. The spectroscopic results demonstrate substantial change of the molecular configuration at 1.4 GPa from the abrupt change of splitting, disappearance, and appearance of some modes. The structure of triphenylene is found be to stable at high pressures without any evidence of structural transition from the x-ray diffraction patterns. The obtained lattice parameters show a good agreement between experiments and calculations. The obtained band gap systematically decreases with increasing pressure. With the application of pressure, the molecular planes become more and more parallel relative to each other. The theoretical calculations indicate that this organic compound becomes metallic at 180 GPa, fueling the hope for the possible realization of superconductivity at high pressure.
机译:我们已经进行了拉曼散射,同步加速器X射线衍射和可见光透射光谱的测量,并结合密度泛函理论计算来研究压力对固体三苯撑的影响。光谱结果表明,在1.4 GPa下,分子构型发生了实质性变化,这是由于某些模式的分裂,消失和出现的突然变化所致。发现三亚苯基的结构在高压下是稳定的,而没有任何证据表明X射线衍射图谱显示出结构转变。获得的晶格参数显示出实验和计算之间的良好一致性。所获得的带隙随着压力的增加而系统地减小。随着压力的施加,分子平面相对于彼此越来越平行。理论计算表明,该有机化合物在180 GPa时变成金属,这为在高压下实现超导性提供了希望。

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