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Short communication on further elucidating the structure of amorphous U2O7 by extended X-ray absorption spectroscopy and DFT simulations
Journal of Nuclear Materials ( IF 3.1 ) Pub Date : 2020-08-29 , DOI: 10.1016/j.jnucmat.2020.152476 Nathan B.A. Thompson , Simon C. Middleburgh , Lee J. Evitts , Matthew R. Gilbert , Martin C. Stennett , Neil C. Hyatt
中文翻译:
关于通过扩展X射线吸收光谱法和DFT模拟进一步阐明无定形U 2 O 7结构的简短交流
更新日期:2020-09-01
Journal of Nuclear Materials ( IF 3.1 ) Pub Date : 2020-08-29 , DOI: 10.1016/j.jnucmat.2020.152476 Nathan B.A. Thompson , Simon C. Middleburgh , Lee J. Evitts , Matthew R. Gilbert , Martin C. Stennett , Neil C. Hyatt
The structure of amorphous U2O7 has been examined by extended x-ray absorption near edge spectroscopy (EXAFS) and modelled using density functional theory (DFT) simulations. A hybridised metastudtite-UO3 structure is proposed, consisting of peroxide bonds (O-Operoxo), uranyl units (U=Oyl) and U-O bonding. Experimental and simulated X-ray diffraction (XRD) is used to confirm the proposed structure.
中文翻译:
关于通过扩展X射线吸收光谱法和DFT模拟进一步阐明无定形U 2 O 7结构的简短交流
非晶态U 2 O 7的结构已通过扩展X射线吸收近边缘光谱(EXAFS)进行了检查,并使用密度泛函理论(DFT)进行了建模。提出了一种杂化的辉长石-UO 3结构,该结构由过氧化物键(OO peroxo),铀酰单元(U = O yl)和UO键组成。实验和模拟X射线衍射(XRD)用于确认提出的结构。