Investigation on molecular structure of molten Li2BeF4 (FLiBe) salt by infrared absorption spectra and density functional theory (DFT)
文献类型：期刊论文
| 作者 | Liu, ST; Su, T; Cheng, JH; An, XH; Zhang, P; Liu, HT; Yao, SD; Xie, LD; Hou, HQ |
| 刊名 | JOURNAL OF MOLECULAR LIQUIDS
 |
| 出版日期 | 2017 |
| 卷号 | 242期号:-页码:1052-1057 |
| 关键词 | Raman-spectra Vibrational-spectra Reflection Spectra Fluoride Salts Ir Reactor Chemistry Nitrates Lif-bef2 Liquids |
| ISSN号 | 0167-7322 |
| DOI | 10.1016/j.molliq.2017.07.051 |
| 文献子类 | 期刊论文 |
| 英文摘要 | FLiBe (2LiF-BeF2) molecular structure was investigated by infrared (IR) absorption spectroscopy combined with density functional theory (DFT) calculations. An instrument was designed and implemented to obtain the in situ IR absorption spectra of molten FLiBe salt. IR absorption spectrum of molten FLiBe salt was obtained at 600 degrees C and the spectra assignment were aided with the density functional theory (DFT) calculations, which indicated that liquid FLiBe salt can form fluoberyllate of [BeF4](2-). The IR spectrum of FLiBe powder acquired at room temperature furthers to imply that [BeF4](2-) was formed and combined with two Li+ to make neutral molecule of Li2BeF4. Based on the geometry optimization, absorption peaks were also assigned and detailed vibration information was supplied. 2017 Elsevier B.V. All rights reserved. |
| WOS关键词 | RAMAN-SPECTRA ; VIBRATIONAL-SPECTRA ; REFLECTION SPECTRA ; FLUORIDE SALTS ; IR ; REACTOR ; CHEMISTRY ; NITRATES ; LIF-BEF2 ; LIQUIDS |
| 语种 | 英语 |
| WOS记录号 | WOS:000412607300119 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/28711]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Liu, ST,Su, T,Cheng, JH,et al. Investigation on molecular structure of molten Li2BeF4 (FLiBe) salt by infrared absorption spectra and density functional theory (DFT)[J]. JOURNAL OF MOLECULAR LIQUIDS,2017,242(-):1052-1057. |
| APA | Liu, ST.,Su, T.,Cheng, JH.,An, XH.,Zhang, P.,...&Hou, HQ.(2017).Investigation on molecular structure of molten Li2BeF4 (FLiBe) salt by infrared absorption spectra and density functional theory (DFT).JOURNAL OF MOLECULAR LIQUIDS,242(-),1052-1057. |
| MLA | Liu, ST,et al."Investigation on molecular structure of molten Li2BeF4 (FLiBe) salt by infrared absorption spectra and density functional theory (DFT)".JOURNAL OF MOLECULAR LIQUIDS 242.-(2017):1052-1057. |
入库方式： OAI收割
来源：上海应用物理研究所
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