A combined experimental inelastic neutron scattering, Raman and ab initio lattice dynamics study of α-lithium amidoborane
Literature Information
A. J. Ramirez-Cuesta, Keith Refson, Peter P. Edwards, William I. F. David
A combination of inelastic neutron scattering (INS) spectroscopy and Raman spectroscopy with periodic density functional theory calculations is used to provide a complete assignment of the vibrational spectra of α-lithium amidoborane (α-LiNH2BH3). The Born charge density and the atomic motion up to the decomposition temperature have been modelled. These models not only explain the nature of bonding in α-LiNH2BH3 but also provide an insight into the atomic mechanisms of its decomposition. The (INS) measurements were performed in the range of 0–4000 cm−1 on the high-resolution time-of-flight TOSCA INS spectrometer at the ISIS Spallation Neutron Source at the Rutherford Appleton Laboratory.
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