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Persistent URL http://purl.org/net/epubs/work/60389
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Title Time and frequency resolved hydrogen dynamics in deuterated LiBH4
Abstract We study deuterated tetrahydroborate LiBH4 in the low-temperature (LT) phase, focusing on the BH (BD) stretching vibrations, by infrared (IR) and IR-pump-probe spectroscopy. Calculated infrared spectra by density functional theory allow us to disentangle the contributions coming from all the coexisting BH4-nDn (n = 0…4) molecular units. We report on anharmonicity and vibrational lifetime (1.6 ps) of the BD vibrations, as well as on the BH2D2 orientational relaxation by polarization anisotropy IR-pump-probe measurements. We find a constant anisotropy for at least 5 ps confirming the slow reorientational motion and low thermal disorder of the BH4 unit in the LT phase of this potential hydrogen storage material.
Keywords ISIS 2011 , Materials , Physics , Chemistry
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Paper In Conference Proceedings Mater. Res. Soc. Symp. Proc. Vol. 1216 © 2010 Materials Research Society. 1216-W08-29. Is in proceedings of: 2009 Materials Research Society Fall Meeting (MRS), Boston, MA, 30th November - 4 December, 2009. doi:10.1557/PROC-1216-W08-29 2010