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Persistent URL http://purl.org/net/epubs/work/55319
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Record Id 55319
Title Experimental evidence of librational vibrations determining the stability of calcium borohydride
Contributors
Abstract The high energy of hydrogen vibrations in solids is the origin of their strong impact on thermodynamic properties. The peculiar structure of complex hydrides amplifies this impact. We shed light on the vibrational properties of three allotropes of Ca(BH4)2 using density-functional theory calculations, infrared spectroscopy, and inelastic neutron scattering. We show that the vibrational properties of Ca(BH4)2 depend on the specific phase and are hitherto the origin of their differences in stability.
Organisation ISIS , CSE , ISIS-TOSCA , CSE-CMSG , STFC
Keywords RALSpace 2011-2012
Funding Information
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Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article Phys Rev B 83, no. 2 (2011): 024102. doi:10.1103/PhysRevB.83.024102 2011
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