Origin of the large anharmonicity in the phonon modes of LiBH4
作者： R. Gremaud , A. Züttel , A. Borgschulte , A.J. Ramirez-Cuesta , K. Refson
DOI: 10.1016/J.CHEMPHYS.2013.10.001
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摘要: The dynamics and bonding of the complex hydride LiBH4 have been investigated by vibrational spectroscopy density functional theory (DFT). combination infrared, Raman, inelastic neutron-scattering (INS) spectroscopies on hydrided deuterated samples reveals a complete picture BH4- ions as well lattice. Particular emphasis is laid comparison between experiment theory, revealing significant discrepancy two approaches for vibrations with high anharmonicity, which related to large amplitudes. latter typical librational modes in molecular crystals pseudo-ionic such hydrides. presented strategy anharmonic frequency corrections might thus be generally applicable this kind materials. © 2013 Elsevier B.V.
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