Distinguishing the Structures of High-Pressure Hydrides with Nuclear Magnetic Resonance Spectroscopy

被引：4
作者：
Chen, Da [1 ,2 ]
Gao, Wang [1 ,2 ]
Jiang, Qing [1 ,2 ]
机构：
[1] Jilin Univ, Key Lab Automobile Mat, Minist Educ, Changchun 130022, Peoples R China
[2] Jilin Univ, Sch Mat Sci & Engn, Changchun 130022, Peoples R China
来源：
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2020年 / 11卷 / 21期
基金：
中国国家自然科学基金;
关键词：
X ray scattering - Tensors - Nuclear magnetic resonance - Lanthanum compounds - Electric fields - Hydrides;
D O I：
10.1021/acs.jpclett.0c02657
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The structural characterization of high-pressure hydrides has encountered many difficulties mainly due to the weak X-ray scattering of hydrogen. Herein, we investigate the prospect of detecting the H3S and LaH10 structures with nuclear magnetic resonance (NMR) spectroscopy. Our calculations demonstrate that the different candidate structures of H3S (or LaH10) exhibit significant differences in the electric field gradient (EFG) tensor of the S-33 (or La-139) sites, indicating that the NMR spectroscopy can well capture the structural differences, even the small changes in the atomic position, and hence can be used to effectively probe the structures and the phase transitions of H3S and LaH10. Our results clarify the relationship between the structures and the EFG tensor parameters and provide a potential means to detect the structures of high-pressure hydrides.
引用
收藏
页码：9439 / 9445
页数：7
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