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	In-situ studies on the micro-structure evolution of A(2)W(2)O(7) (A = Li, Na, K) during melting by high temperature Raman spectroscopy and density functional theory
	Wang, Jian1,2,3; You, Jinglin1,2,3; Wang, Min1,2,3; Lu, Liming4; Wan, Songming5; Sobol, A. A.6
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2017-10-05
卷号	185页码:188-196
关键词	Raman Spectroscopy Dft Structure Evolution Melt Cation Effect
DOI	10.1016/j.saa.2017.05.046
文献子类	Article
英文摘要	In-situ high temperature Raman spectroscopic (HTRS) technique in combination with density functional theory (DFT) analysis has been adopted to investigate the micro-structure of solid and molten A(2)W(2)O(7) (A = Li, Na, K). The [WO6] octahedra were found to be connected to each other by corner and edge sharing in the crystalline Li2W2O7 and K2W2O7 compounds. In the crystal lattice of Na2W2O7, on the other hand, the [WO4] tetrahedra and [WO6] octahedra were found to coexist and paired by corner sharing. Although the structural diversity has clearly led to distinct Raman spectra of the crystalline A(2)W(2)O(7) compounds, the spectra of their melts tended to be analogous, showing the typical vibration modes of (W2O7)(2-) dimer. A mechanism was then proposed to explain the structure evolution occurring during the melting process of A(2)W(2)O(7). The effect of A(+) cation on the Raman bands of (W2O7)(2-) dimer in molten A(2)W(2)O(7) has also been investigated. Both the wavenumber and full width at half-height (FWHH) of the characteristic band assigned to the symmetrical stretching vibration mode of W-O-nb (non-bridging oxygen) in (W2O7)(2-) were found to decrease in the sequence of Li+, Na+ and K+, indicating the cation effect on the mean bond length and its distribution range of W-O-nb. In addition, the relative intensity of this band was also influenced by the cation and it was increased in the order of Li2W2O7, Na2W2O7 and K2W2O7, which has been explained by the charge transfer process and confirmed by Mulliken overlap population analysis. (C) 2017 Elsevier B.V. All rights reserved.
WOS关键词	ALKALI-METAL MOLYBDATES ; CRYSTAL-STRUCTURE ; RUBIDIUM DITUNGSTATE(VI) ; VIBRATIONAL PROPERTIES ; MOLECULAR CALCULATIONS ; TUNGSTATE PHOSPHORS ; OPTICAL-PROPERTIES ; CLEAVED SURFACE ; SPECTRA ; GROWTH
WOS研究方向	Spectroscopy
语种	英语
WOS记录号	WOS:000405251700025
资助机构	State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; State Key Program of National Natural Science Foundation of China(50932005) ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; National Natural Science Foundation of China(20973107 ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; Shanghai Committee of Science and Technology Fund, China(12520709200) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046) ; 40973046)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/33460]
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.Shanghai Univ, State Key Lab Adv Special Steel, Shanghai 200072, Peoples R China 2.Shanghai Univ, Shanghai Key Lab Adv Ferromet, Shanghai 200072, Peoples R China 3.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China 4.CSIRO Mineral Resources, Technol Court, Pullenvale, Qld 4069, Australia 5.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Peoples R China 6.Russian Acad Sci, Prokhorov Gen Phys Inst, Ulitsa Vavilova 38, Moscow 119991, Russia
推荐引用方式 GB/T 7714	Wang, Jian,You, Jinglin,Wang, Min,et al. In-situ studies on the micro-structure evolution of A(2)W(2)O(7) (A = Li, Na, K) during melting by high temperature Raman spectroscopy and density functional theory[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2017,185:188-196.
APA	Wang, Jian,You, Jinglin,Wang, Min,Lu, Liming,Wan, Songming,&Sobol, A. A..(2017).In-situ studies on the micro-structure evolution of A(2)W(2)O(7) (A = Li, Na, K) during melting by high temperature Raman spectroscopy and density functional theory.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,185,188-196.
MLA	Wang, Jian,et al."In-situ studies on the micro-structure evolution of A(2)W(2)O(7) (A = Li, Na, K) during melting by high temperature Raman spectroscopy and density functional theory".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 185(2017):188-196.

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