二元碱金属硅酸盐玻璃团簇结构的拉曼散射活性及其阳离子效应

Raman Spectroscopic Quantitative Analysis of Cluster Structure of Binary Alkali Silicate Glasses

提出一种拉曼光谱校正方法。通过计算二元碱金属硅酸盐团簇基元的拉曼光谱,对实验光谱高频区的非桥氧(Onb)对称伸缩振动的强度进行了校正,从而建立谱峰强度和团簇实际浓度的直观相关关系,同时,分析研究了二元碱金属硅酸盐玻璃阳离子对谱峰强度的影响。校正后的拉曼光谱可以真实地显示同化学成分的二元碱金属硅酸盐玻璃表观实验拉曼谱峰强度随着阳离子的不同而变化。在环境和实验条件一致的情况下,这种强度的差异显然是由阳离子的不同所引起的。

A calibration method for Raman spectroscopic quantitative analysis of binary alkaline silicate glasses is proposed.By applying ab initio quantum chemistry simulation,Raman optical activities（ROA） of various cluster units consisting of silicon-oxygen tetrahedra（SiOT） with different number of non-bridging oxygen（NBO） can be obtained.Thus,experimental results could be calibrated in order to reflect and represent directly the true relative density of various silicon-oxygen tetrahedra existing inside the silicate glasses.Cation effect on the intensity of Raman bands was also observed and discussed.