Spectroscopic studies of the phase transition in ammonia borane: Raman spectroscopy of single crystal NH3BH3 as a function of temperature from 88 to 330 K

The Journal of Chemical Physics
Nancy J HessTom Autrey

Abstract

Raman spectra of single crystal ammonia borane, NH3BH3, were recorded as a function of temperature from 88 to 300 K using Raman microscopy and a variable temperature stage. The orthorhombic to orientationally disordered tetragonal phase transition at 225 K was clearly evident from the decrease in the number of vibrational modes. However, some of the modes in the orthorhombic phase appeared to merge 10-12 K below the phase transition perhaps suggesting the presence of an intermediate phase. Factor group analysis of vibrational spectra for both orthorhombic and tetragonal phase is provided. In addition, electronic structure calculations are used to assist in the interpretation and assignment of the normal modes.

References

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Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jun 24, 2004·Journal of the American Chemical Society·Damian G AllisBruce S Hudson

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Citations

Dec 24, 2008·The Journal of Chemical Physics·Yu LinLuke L Daemen
Dec 17, 2009·The Journal of Chemical Physics·Raja S ChellappaRussell J Hemley
Oct 17, 2009·The Journal of Chemical Physics·Shibing WangTom Autrey
Jan 19, 2011·The Journal of Chemical Physics·Liancheng WangGuangtian Zou
Aug 28, 2012·The Journal of Chemical Physics·Ilya KupenkoNatalia Dubrovinskaia
Jul 6, 2014·The Journal of Chemical Physics·Yanping HuangTian Cui
Apr 29, 2009·Journal of the American Chemical Society·Taryn D ForsterRoland Roesler
Dec 8, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Raja S ChellappaRussell J Hemley
Jun 4, 2011·Physical Chemistry Chemical Physics : PCCP·Kate R RyanWilliam I F David
Nov 15, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Yuede PanJun Chen
Jul 3, 2013·Physical Chemistry Chemical Physics : PCCP·Yang Song
Mar 10, 2011·Nanoscale·Thomas K NielsenTorben R Jensen
Mar 23, 2011·Journal of Computational Chemistry·Ch Bheema LingamG Vaitheeswaran
Jan 31, 2021·The Journal of Chemical Physics·Brent R WestbrookRyan C Fortenberry
Apr 16, 2011·Inorganic Chemistry·Liang GaoKangnian Fan
Jul 17, 2012·The Journal of Physical Chemistry. a·C ZiparoM Zoppi
May 12, 2011·The Journal of Physical Chemistry. a·Dana N ReinemannNathan I Hammer

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Methods Mentioned

BETA
inelastic neutron scattering
x-ray diffraction

Software Mentioned

GRAMS∕32
CP2K

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