单冰晶石微结构与拉曼光谱特征研究  

Study of micro structure and Raman spectroscopic characteristics of sodium aluminum tetrafluoride

作　　者：戴苏娟[1] 尤静林[1] 王媛媛[1] 王威[1] 王志超[1] 牛玉静[1] 

机构地区：[1]上海大学材料科学与工程学院上海市现代冶金及材料制备重点实验室,上海200072

出　　处：《光散射学报》2010年第3期276-280,共5页The Journal of Light Scattering

基　　金：国家自然科学基金重点项目(50932005);面上项目(20973107;40973046);上海市教育委员会科研创新项目(08YZ11)

摘　　要：本文以单冰晶石中的AlF4-基本结构单元为基础,构建了系列团簇,采用Restricted Hatree-Fock(RHF)量子化学自洽场方法和6-31G(d)基组对团簇进行优化,并在相同的方法和基组条件下计算分子振动频率及其拉曼活性,证实AlF4-结构中Al-F键的对称伸缩振动峰位在622cm-1附近。同时,用高温拉曼光谱仪原位实测了单冰晶石成分的物质及其熔体的常温和高温拉曼光谱,研究表明,在升温过程中有单冰晶石相生成,此外,分析了其结构及其振动光谱随温度的变化。Corner-bridged, edge-bridged and face-bridged type micro-structures were designed to construct various clusters of tetrafluoride. Restricted Hatree-Fock method （RHF） with the basis ters. Wavenumbers of set of 6-31G（d） was applied to geometrically optimize these clus- Raman-active modes and Raman optical activities （ROA） were cal- culated under the same method with the same basis set after geometric optimization. Raman spectra of tetrafluoride in solid and liquid states from room temperature to 1123 K were measured to observe the structural variation during the process of being heated. And the results of experiment and calculation were compared, as can help to establish the basis of study on tetrafluoride in high temperature.

关 键 词：单冰晶石 微结构 熔体 拉曼光谱 

分 类 号：O657[理学—分析化学]