Details
| Original language | English |
|---|---|
| Pages (from-to) | 7066-7073 |
| Number of pages | 8 |
| Journal | Journal of Physical Chemistry A |
| Volume | 118 |
| Issue number | 34 |
| Early online date | 25 Jul 2014 |
| Publication status | Published - 28 Aug 2014 |
Abstract
The structure and IR vibrational spectra of tetrahydroborate sodalite (Na8[AlSiO4]6(BH4)2) were calculated using density functional theory (DFT) methods. The calculations, performed at the GGA hybrid DFT level yield a close agreement with XRD refinements of the structure and allow interpretation of observed bands of the enclosed BH4and the framework and, in particular, a verification of hydrogen positions (Buhl, J.-C., Gesing, T. M., and Rüscher, C. H. Microporous Mesoporous Mater. 2005, 80, 57-63). In a first step, different basis sets and functionals were tested on NaBH4 and Na8[AlSiO 4]6Cl2. We show that accurate treatment of B-H stretching modes requires anharmonic corrections, while lattice vibrations are well described within the harmonic approximation.
ASJC Scopus subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry A, Vol. 118, No. 34, 28.08.2014, p. 7066-7073.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Structure and IR vibrational spectra of Na8[AlSiO 4]6(BH4)2
T2 - Comparison of theory and experiment
AU - Schneider, Alexander G.
AU - Bredow, Thomas
AU - Schomborg, Lars
AU - Rüscher, Claus H.
PY - 2014/8/28
Y1 - 2014/8/28
N2 - The structure and IR vibrational spectra of tetrahydroborate sodalite (Na8[AlSiO4]6(BH4)2) were calculated using density functional theory (DFT) methods. The calculations, performed at the GGA hybrid DFT level yield a close agreement with XRD refinements of the structure and allow interpretation of observed bands of the enclosed BH4and the framework and, in particular, a verification of hydrogen positions (Buhl, J.-C., Gesing, T. M., and Rüscher, C. H. Microporous Mesoporous Mater. 2005, 80, 57-63). In a first step, different basis sets and functionals were tested on NaBH4 and Na8[AlSiO 4]6Cl2. We show that accurate treatment of B-H stretching modes requires anharmonic corrections, while lattice vibrations are well described within the harmonic approximation.
AB - The structure and IR vibrational spectra of tetrahydroborate sodalite (Na8[AlSiO4]6(BH4)2) were calculated using density functional theory (DFT) methods. The calculations, performed at the GGA hybrid DFT level yield a close agreement with XRD refinements of the structure and allow interpretation of observed bands of the enclosed BH4and the framework and, in particular, a verification of hydrogen positions (Buhl, J.-C., Gesing, T. M., and Rüscher, C. H. Microporous Mesoporous Mater. 2005, 80, 57-63). In a first step, different basis sets and functionals were tested on NaBH4 and Na8[AlSiO 4]6Cl2. We show that accurate treatment of B-H stretching modes requires anharmonic corrections, while lattice vibrations are well described within the harmonic approximation.
UR - http://www.scopus.com/inward/record.url?scp=84906841829&partnerID=8YFLogxK
U2 - 10.1021/jp503027h
DO - 10.1021/jp503027h
M3 - Article
AN - SCOPUS:84906841829
VL - 118
SP - 7066
EP - 7073
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 34
ER -