title: A combined experimental inelastic neutron scattering, Raman and ab initio lattice dynamics study of α-lithium amidoborane.
abstract: 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-LiNH(2)BH(3)). 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-LiNH(2)BH(3) 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.
authors.affiliation: Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, UK.
authors.forename: Kate R
authors.initials: KR
authors.lastname: Ryan
authors.forename: A J
authors.initials: AJ
authors.lastname: Ramirez-Cuesta
authors.forename: Keith
authors.initials: K
authors.lastname: Refson
authors.forename: Martin O
authors.initials: MO
authors.lastname: Jones
authors.forename: Peter P
authors.initials: PP
authors.lastname: Edwards
authors.forename: William I F
authors.initials: WI
authors.lastname: David