A combined experimental inelastic neutron scattering, Raman and ab initio lattice dynamics study of α-lithium amidoborane

Kate R. Ryan, A. J. Ramirez-Cuesta, Keith Refson, Martin O. Jones, Peter P. Edwards, William I.F. David

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

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-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-LiNH 2BH3 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.

Original languageEnglish
Pages (from-to)12249-12253
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number26
DOIs
StatePublished - Jul 14 2011
Externally publishedYes

Funding

FundersFunder number
Engineering and Physical Sciences Research CouncilEP/F036809/1, EP/D062098/1, EP/F01595X/1

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