TY - JOUR
T1 - Understanding vibrational anharmonicity and phonon dispersion in solid ammonia borane
AU - Kathmann, Shawn M.
AU - Mundy, Christopher J.
AU - Schenter, Gregory K.
AU - Autrey, Tom
AU - Aeberhard, Philippe C.
AU - David, Bill
AU - Jones, Martin O.
AU - Ramirez-Cuesta, Timmy
PY - 2012/3/8
Y1 - 2012/3/8
N2 - We compute the hydrogen vibrational spectra for bulk ammonia borane (NH 3BH 3), for both protonated and deuterated cases, using harmonic and anharmonic methodologies as well as low frequency coupling and quantifying dispersive effects to understand their influence on the resulting spectra. Even at 10 K the accounting of anharmonic effects on the incoherent inelastic neutron scattering (IINS) signal is more significant than approximations introduced by sampling and interpolating a finite simulation cell to capture dispersion effects. We compare our computed anharmonic spectrum with IINS measurements and find excellent agreement.
AB - We compute the hydrogen vibrational spectra for bulk ammonia borane (NH 3BH 3), for both protonated and deuterated cases, using harmonic and anharmonic methodologies as well as low frequency coupling and quantifying dispersive effects to understand their influence on the resulting spectra. Even at 10 K the accounting of anharmonic effects on the incoherent inelastic neutron scattering (IINS) signal is more significant than approximations introduced by sampling and interpolating a finite simulation cell to capture dispersion effects. We compare our computed anharmonic spectrum with IINS measurements and find excellent agreement.
UR - http://www.scopus.com/inward/record.url?scp=84858129635&partnerID=8YFLogxK
U2 - 10.1021/jp207540x
DO - 10.1021/jp207540x
M3 - Article
AN - SCOPUS:84858129635
SN - 1932-7447
VL - 116
SP - 5926
EP - 5931
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 9
ER -