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Abstract
Borazine continues to be relevant in industries as diverse as energy utilisation via fuel cells and as a possible route to boron nitride. Despite it having been known for almost a century, the vibrational spectroscopy of borazine is still incomplete. The inclusion of inelastic neutron scattering spectra has enabled the observation of all of the internal modes of borazine (including the infrared and Raman forbidden modes) for the first time. A complete assignment has been generated with the use of dispersion corrected DFT calculations. This has shown that the accepted ordering of the modes is incorrect in some cases and rationalised conflicting assignments in the literature.
Highlights
Borazine (1,3,5,2,4,6-triazatriborinane, B3N3H6, see Fig. 1 for the structure) was discovered in 1926 by Stock and Pohland[1] as a product of the reaction of diborane and ammonia
Borazine is of current interest for two reasons: boron nitride and hydrogen storage
The complementarity of the three techniques is immediately apparent: modes that are strong in one technique are o en weak or absent in the others
Summary
Borazine (1,3,5,2,4,6-triazatriborinane, B3N3H6, see Fig. 1 for the structure) was discovered in 1926 by Stock and Pohland[1] as a product of the reaction of diborane and ammonia. The purpose of the present work was to measure the vibrational infrared, Raman and inelastic neutron scattering (INS)[17] spectra of the solid state for the rst time and to assign these with periodic density functional theory calculations. In addition to the calculation of transition energies and intensities at zero wavevector, phonon dispersion was calculated along high symmetry directions throughout the Brillouin zone For this purpose, dynamical matrices were computed on a regular grid of wavevectors throughout the Brillouin zone and Fourier interpolation was used to extend the computed grid to the desired ne set of points along the high-symmetry paths.[27] Transition energies (assuming the harmonic approximation) for isotopic species were calculated from the dynamical matrix that is stored in the CASTEP checkpoint le using the PHONONS utility.[28] The atomic displacements in each mode that are part of the CASTEP output, enable visualization of the modes to aid assignments and are all that is required to generate the INS spectrum using the program ACLIMAX.[29] It is emphasised that for all the calculated spectra shown the transition energies have not been scaled
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