High temperature Raman spectroscopic study of the micro-structure of a caesium triborate crystal and its liquid
High temperature Raman spectroscopic study of the micro-structure of a caesium triborate crystal and its liquid
复制标题
三硼酸铯晶体及其液体微观结构的高温拉曼光谱研究
作者：
侯敏;尤静林;张国春;万松明;殷绍唐
记录了三硼酸铯（CBO）晶体在不同温度下的拉曼光谱，直至熔化温度。所有对应于晶体的峰均随温度的升高而展宽，波数减小。用平面波赝势方法模拟了以三硼酸根（B3 O 7）5-为基本结构单元的CBO晶体的振动模式。在熔融过程中观察到从四配位硼到三配位物种的异构化反应。在熔化过程中，晶体的连续三维网络坍塌并转化为由（B3 O 6）3−基团组成的螺旋链。详细的光谱分析也适用于量子化学从头计算解释。
Raman spectra of a caesium triborate (CBO) crystal at different temperatures up to the melting temperature have been recorded. All of the peaks of corresponding to the crystal broaden and decrease in wavenumber with increasing temperature. The vibrational modes of the CBO crystal, in which the basic structural unit is the triborate group (B3O7)5−, have been simulated using a plane-wave pseudopotential method. An isomerization reaction from four-coordinated boron to a three-coordinated species was observed during the melting process. The continuous three-dimensional network of the crystal collapsed and transformed into spiral chains that consist of (B3O6)3−groups during the melting process. Detailed spectral analysis is also competently explained by applying quantum chemistry ab initio calculations.
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