Neutron vibrational spectroscopic evidence for short H∙∙∙H contacts in the RNiInH1.4; 1.6 (R = Ce, La) metal hydride

Journal of Alloys and Compounds(2022)

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摘要
•Close H–H contacts are realized in RNiInHx (R = Ce, x = 1.4; R = La, x = 1.6).•The H–H contacts violate the Switendick-Westlake criterion.•Neutron vibrational spectroscopic measurements probe the close H-H contacts.•Density functional theory calculations enable detailed analysis of the NVS data.•The spectroscopic signature for close H-H contacts in a metal hydride is reported.
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关键词
Hydrogen storage,Metal hydrides,Switendick criterion,Neutron vibrational spectroscopy,Powder neutron diffraction
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