FLiNaK-ZrF4体系的Raman光谱及量子化学计算研究  

Raman Spectroscopic and Quantum Chemistry Calculation Study on FLiNaK-ZrF_4 System

作　　者：王晨阳[1] 孙理鑫[1] 牛永生[1] 胡聪伟[1] 周伟[1] 胡伟青[1] 

机构地区：[1]中国科学院上海应用物理研究所,放射化学工程技术部,上海201800

出　　处：《光散射学报》2016年第1期51-55,共5页The Journal of Light Scattering

基　　金：中国科学院战略性先导科技专项资助项目(XDA02030000)

摘　　要：本文采用量子化学从头计算方法对FLiNaK-ZrF_4体系中锆的不同配位结构及不同阳离子的影响进行了模拟计算,锆的配位数与其特征峰的峰位呈线性关系。对不同配比的FLiNaK-ZrF_4体系样品进行拉曼光谱实验,结果表明,随着ZrF_4含量的增加,体系中自由F-浓度减小,导致锆的配位数降低并出现桥氟结构。高温熔融状态下,FLiNaK-0.37ZrF_4样品中六配位结构分解形成五配位和七配位结构。Ab initio calculation was used to simulate Raman spectra of FLiNaK-ZrF4 system with different zirconium coordination number and the effect of different cations, the position of characteristic peaks were in linear relationship with the coordination numbers of zirconi- um. FLiNaK-ZrF4 system with different ratios of zirconium tetrafluoride were recorded by Raman spectrometer,it indicated that the concentration of free fluoride ion decreased with the increase content of zirconium tetrafluoride,it led to the coordination number of zirconium de- creasing and the appearance of briding fluorides. The configuration of six-coordination zirco- nium transformed into five-coordination and seven-coordination zirconium in the molten salt of FLiNaK-0.37ZrF4.

关 键 词：熔盐 拉曼光谱 从头计算 配位数 

分 类 号：O461[理学—电子物理学]