As-S-Se硫系玻璃的拉曼光谱研究

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Through group theory analysis,the basic Raman vibration modes were given about the four kinds of basic pyramidal structural units,which may exist in the As-S-Se glass system.Furthermore,utilizing Ab initio Hartree-Fork methods,we performed the calculation of the frequencies of theoretical Raman spectra,which indicated that the calculated frequencies have a good correspondence with the frequencies observed in the experimental Raman spectra.In addition,using the Raman coupling principle,we elucidated the phenomenon of frequency shift of the main vibration modes of the four kinds of pyramidal structural units following the S or Se substitution.Based on the evolution of Raman spectral peaks,we further explain the structural evolution of As18SxSe82-x glasses with the change of x values.针对As-S-Se玻璃体系中可能存在的四种角锥型基本结构单元,通过群论分析了其基本拉曼振动模式,并运用第一性原理进行了自洽场拉曼频移模拟,发现理论计算结果和实验数据具有很好的对应性。通过拉曼振动耦合理论,合理解释了Se、S替换引起的主振动模式的频率移动现象。基于此和拉曼谱峰演变规律,解释了随组成变化As18SxSe82-x玻璃的微结构演变。