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首页> 外文期刊>European Journal of Glass Science and Technology, PartB. Physics and Chemistry of Glasses >Connection between spectral features of B k edge XANES of minerals and the local structure
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Connection between spectral features of B k edge XANES of minerals and the local structure

机译：矿物的B k边缘XANES的光谱特征与局部结构之间的联系

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摘要

The potential of XANES spectroscopy for studying the structure of boron-containing compounds is assessed by theoretical modelling of B K edge spectra of minerals. Spectra arising from three-fold coordinated boron sites differ considerably from spectra arising from four-fold coordinated sites. The characteristic shape of the spectra is governed first of all by short range order and, to a lesser extent, by medium range order. Areas of main spectral peaks depend only on the coordination of the photoabsorbing site and can thus be used for quantifying the portion of boron atoms in BO_3 and in BO_4 units, in minerals as well as in glasses. The width of the main peak of spectrum at a four-fold coordinated boron site generally increases with the spread of the B-O distances but deviations from this correlation may be substantial. In contrast to spectra of minerals, XANES of BPO_4 crystal is governed by long range order and is thus not a suitable model for studying XANES of borate glasses.
机译：XANES光谱学研究含硼化合物结构的潜力通过矿物的B K边缘光谱的理论建模来评估。三重配位硼位点产生的光谱与四重配位位点产生的光谱有很大的不同。光谱的特征形状首先由短程顺序控制，在较小程度上由中程顺序控制。主要光谱峰的面积仅取决于光吸收位点的配位，因此可用于定量BO_3和BO_4单元，矿物以及玻璃中硼原子的比例。在四重配位的硼位点处，光谱主峰的宽度通常随B-O距离的扩展而增加，但与该相关性的偏差可能很大。与矿物光谱相反，BPO_4晶体的XANES受远距离有序控制，因此不是研究硼酸盐玻璃XANES的合适模型。

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