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Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory

文献类型：期刊论文

作者Zheng, Guimei1,2; Yao, Yanan1,2; Zhang, Shujie1,2; Wan, Songming1; You, Jinglin3
刊名CRYSTENGCOMM
出版日期2017-10-14
卷号19期号:38页码:5721-5726
DOI10.1039/c7ce01131h
文献子类Article
英文摘要LiB3O5 crystals are often grown from the Li2O center dot 4B(2)O(3) high-temperature melt. Information about the melt structure is essential for interpreting the macro-properties of the melt and investigating the micro-process of LiB3O5 crystal growth, but it still remains unknown. In this work, a method combining Raman spectroscopy and density functional theory (DFT) was employed to determine the Li2O center dot 4B(2)O(3) melt structure. The results show that B(3)O(4)empty set(2) (empty set = bridging oxygen) and B(3)O(3)empty set(3) rings are the main species present in this melt. A small number of Bempty set(4) units and B=O double bonds were also found in the Li2O center dot 4B(2)O(3) melt. The BO4 units are formed via the connection of the non-bridging oxygen atoms in the B(3)O(4)empty set(2) rings to the boron atoms in the neighbouring B(3)O(3)empty set(3) rings; the B=O bonds are formed by the breakage of the B(3)O(3)empty set(3) rings. The structure has been used to interpret the high viscosity and the viscosity anomaly phenomenon of the Li2O center dot 4B(2)O(3) melt and to understand the micro-process of LiB3O5 crystal growth.
WOS关键词BORATE GLASSES ; VIBRATIONAL-SPECTRA ; LIB3O5 ; CRYSTAL ; SYSTEM ; SCATTERING ; GROWTH ; LIQUID ; OXIDE
WOS研究方向Chemistry ; Crystallography
语种英语
WOS记录号WOS:000412080000005
资助机构National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246)
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/33735]  
专题合肥物质科学研究院_中科院安徽光学精密机械研究所
作者单位1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Anhui, Peoples R China
2.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
3.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China
推荐引用方式
GB/T 7714		 Zheng, Guimei,Yao, Yanan,Zhang, Shujie,et al. Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory[J]. CRYSTENGCOMM,2017,19(38):5721-5726.
APA Zheng, Guimei,Yao, Yanan,Zhang, Shujie,Wan, Songming,&You, Jinglin.(2017).Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory.CRYSTENGCOMM,19(38),5721-5726.
MLA Zheng, Guimei,et al."Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory".CRYSTENGCOMM 19.38(2017):5721-5726.

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来源：合肥物质科学研究院

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