红外光谱和 DFT 研究钒酸盐-碲酸盐玻璃结构。
Infrared spectroscopic and DFT investigations of the vanadate-tellurate glasses structures.
机构信息
Department of Physics, Technical University of Cluj-Napoca, 400020 Cluj-Napoca, Romania.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2010 Feb;75(2):846-51. doi: 10.1016/j.saa.2009.12.011. Epub 2009 Dec 11.
Vanadate-tellurate vitreous systems with composition (1-x)TeO(2).xV(2)O(5) where x=0.3 and 0.4 have been prepared by the conventional melt-quench method. The structural aspects have been investigated using FTIR spectroscopy and the density functional theory (DFT) calculations. The present study provides the interesting information concerning devitrification behavior of the vanadate-tellurate vitreous system which occur Te(2)V(2)O(9) crystalline phase. The structure of the heat-treated glasses was found to consist mainly of rings containing [TeO(3)], [TeO(4)], [VO(4)] and some [VO(5)] structural units.
用传统的熔融淬火法制备了组成分别为(1-x)TeO(2).xV(2)O(5)，其中 x=0.3 和 0.4 的钒酸盐-碲酸盐玻璃系统。利用傅里叶变换红外光谱和密度泛函理论（DFT）计算研究了其结构方面。本研究提供了有关钒酸盐-碲酸盐玻璃系统的析晶行为的有趣信息，该系统会生成 Te(2)V(2)O(9) 晶相。热处理后的玻璃结构主要由包含 [TeO(3)]、[TeO(4)]、[VO(4)] 和一些 [VO(5)] 结构单元的环组成。
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