High-resolution Raman spectroscopy study of phonon modes in LiBH4 and LiBD4.
作者： A.-M. Racu , J. Schoenes , Z. Lodziana , A. Borgschulte , A. Züttel
DOI: 10.1021/JP803005F
关键词: Chemistry 、 Spectral line 、 Raman spectroscopy 、 Anharmonicity 、 Analytical chemistry 、 Bending 、 Orthorhombic crystal system 、 Phonon 、 Molecular physics 、 Density functional theory 、 Vibration
摘要: We have performed micro Raman measurements on LiBH4 and LiBD4 powders for temperatures between 5 300 K. At the lowest temperature, peak energies agree very well with results of a calculation within density functional theory orthorhombic structure. The spectra are dominated by three separated bands: external modes, internal bending, stretching vibrations. Internal refers to vibrations BH4 tetrahedrons, whereas modes imply motions Li BH4. temperature dependence observed phonons corroborates strong anharmonicity system. Due anharmonicity, Fermi resonances occur first order second bending LiBH4. Moreover, linewidths in an Arrhenius-like component, activation ranging from 250 500
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