UNIGE document Scientific Article
previous document  unige:96315  next document
add to browser collection
Title

Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)2, CB9H10 and CB11H12

Authors
Published in International Journal of Hydrogen Energy. 2017, vol. 42, no. 35, p. 22496-22501
Abstract We report the DFT study of the vibrational spectroscopy properties of Mg(B3H8)2, a potential intermediate in the decomposition of Mg(BH4)2, as well as those of CB11H12− and CB9H10−, whose salts can exhibit high ionic conductivities. Because the inclusion of anharmonicity is key to the accurate description of the vibrational properties of BH species [D. Sethio, L. M. Lawson Daku, H. Hagemann. Int. J. Hydrogen Energy, 41 (2016) 6814], the calculations were performed both in the harmonic and in the anharmonic approximation. The IR and Raman spectra of Cs(CB11H12) and Na2(B10H10) have also been measured. The calculated and experimental spectra are in good agreement. A comparative analysis of the vibrational spectroscopy properties is made for B3H8− and Mg(B3H8)2, B12H122− and CB11H12−, and for B10H102− and CB9H10−.
Keywords Boron-hydrogen speciesIRRamanVibrational frequenciesAnharmonicityDensity functional theory
Identifiers
Full text
Structures
Citation
(ISO format)
SETHIO, Daniel, LAWSON DAKU, Latevi Max, HAGEMANN, Hans-Rudolf. Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)2, CB9H10 and CB11H12. In: International Journal of Hydrogen Energy, 2017, vol. 42, n° 35, p. 22496-22501. https://archive-ouverte.unige.ch/unige:96315

25 hits

0 download

Update

Deposited on : 2017-08-28

Export document
Format :
Citation style :