ETH Zürich, Rämistrasse 101, 8092 Zürich, Switzerland.
European Synchrotron Radiation Facility (ESRF), 71 Avenue des Martyrs, 38000 Grenoble, France.
J Phys Chem Lett. 2023 Feb 23;14(7):1848-1853. doi: 10.1021/acs.jpclett.3c00017. Epub 2023 Feb 13.
The hard X-ray Kβ″ emission line shows sensitivity with respect to a wide range of cation-ligand coordination, which we investigate in the cases of GeO and TiO on the basis of ab initio spectral calculations on amorphous and crystalline structures. In compressed amorphous GeO, the sampling of a large number of instantaneous coordination polyhedra from an ab initio molecular dynamics trajectory reveals that the functional relation between the Kβ″ shift and coordination is close to linear between 4-fold and 7-fold coordination. A similar sensitivity of the Kβ″ emission line exists in the coordination range between six and nine of crystalline high-pressure TiO polymorphs. Our results demonstrate the potential of the Kβ″ emission line in research on the structure of amorphous oxide material.
硬 X 射线 Kβ″发射线对广泛的阳离子-配体配位具有敏感性，我们基于非晶态和晶态结构的从头算光谱计算研究了 GeO 和 TiO 的情况。在压缩的非晶态 GeO 中，从从头算分子动力学轨迹中采样大量瞬时配位多面体，揭示出 Kβ″位移与配位之间的函数关系在 4 配位和 7 配位之间接近线性。在高压 TiO 多晶型物的六配位到九配位范围内，Kβ″发射线也具有类似的敏感性。我们的结果表明了 Kβ″发射线在研究非晶态氧化物材料结构方面的潜力。
