Experimental evidence of librational vibrations determining the stability of calcium borohydride

A. Borgschulte; R. Gremaud; A. Züttel; P. Martelli; A. Remhof; A. J. Ramirez-Cuesta; K. Refson; E. G. Bardaji; W. Lohstroh; M. Fichtner; H. Hagemann; M. Ernst

doi:10.1103/PhysRevB.83.024102

Experimental evidence of librational vibrations determining the stability of calcium borohydride

A. Borgschulte, R. Gremaud, A. Züttel, P. Martelli, A. Remhof, A. J. Ramirez-Cuesta, K. Refson, E. G. Bardaji, W. Lohstroh, M. Fichtner, H. Hagemann, M. Ernst

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24 Scopus citations

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.

Original language	English
Article number	024102
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	83
Issue number	2
DOIs	https://doi.org/10.1103/PhysRevB.83.024102
State	Published - Jan 25 2011
Externally published	Yes

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Borgschulte, A., Gremaud, R., Züttel, A., Martelli, P., Remhof, A., Ramirez-Cuesta, A. J., Refson, K., Bardaji, E. G., Lohstroh, W., Fichtner, M., Hagemann, H., & Ernst, M. (2011). Experimental evidence of librational vibrations determining the stability of calcium borohydride. Physical Review B - Condensed Matter and Materials Physics, 83(2), Article 024102. https://doi.org/10.1103/PhysRevB.83.024102

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Borgschulte, A, Gremaud, R, Züttel, A, Martelli, P, Remhof, A, Ramirez-Cuesta, AJ, Refson, K, Bardaji, EG, Lohstroh, W, Fichtner, M, Hagemann, H & Ernst, M 2011, 'Experimental evidence of librational vibrations determining the stability of calcium borohydride', Physical Review B - Condensed Matter and Materials Physics, vol. 83, no. 2, 024102. https://doi.org/10.1103/PhysRevB.83.024102

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T1 - Experimental evidence of librational vibrations determining the stability of calcium borohydride

AU - Borgschulte, A.

AU - Gremaud, R.

AU - Züttel, A.

AU - Martelli, P.

AU - Remhof, A.

AU - Ramirez-Cuesta, A. J.

AU - Refson, K.

AU - Bardaji, E. G.

AU - Lohstroh, W.

AU - Fichtner, M.

AU - Hagemann, H.

AU - Ernst, M.

PY - 2011/1/25

Y1 - 2011/1/25

N2 - 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.

AB - 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.

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ER -

Experimental evidence of librational vibrations determining the stability of calcium borohydride

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