Experimental and theoretical study of the vibrational properties of diaspore (α-AlOOH)

Vibrational properties of diaspore, α-AlOOH, have been re-investigated using room-temperature single-crystal Raman spectroscopy and low-temperature powder infrared (IR) transmission spectroscopy. First-principles harmonic calculations based on density functional theory provide a convincing assignmen...

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Bibliographic Details
Published in:Physics and chemistry of minerals 2012-02, Vol.39 (2), p.93-102
Main Authors: Delattre, Simon, Balan, Etienne, Lazzeri, Michele, Blanchard, Marc, Guillaumet, Maxime, Beyssac, Olivier, Haussühl, Eiken, Winkler, Björn, Salje, Ekhard K. H., Calas, Georges
Format: Article
Language:English
Subjects:
Absorption
Absorption spectra
Anharmonicity
Bonding strength
Crystallography and Scattering Methods
Density functional theory
Depolarization
Diaspore
Earth and Environmental Science
Earth Sciences
First principles
Geochemistry
Infrared absorption
Infrared radiation
Infrared spectroscopy
Low temperature
Mineral Resources
Mineralogy
Original Paper
Properties (attributes)
Raman spectroscopy
Single crystals
Spectroscopy
Spectrum analysis
Temperature dependence
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Summary:Vibrational properties of diaspore, α-AlOOH, have been re-investigated using room-temperature single-crystal Raman spectroscopy and low-temperature powder infrared (IR) transmission spectroscopy. First-principles harmonic calculations based on density functional theory provide a convincing assignment of the major Raman peaks and infrared absorption bands. The large width of the Raman band related to OH stretching modes is ascribed to mode–mode anharmonic coupling due to medium-strength H-bonding. Additional broadening in the powder IR spectrum arises from depolarization effects in powder particles. The temperature dependence of the IR spectrum provides a further insight into the anharmonic properties of diaspore. Based on their frequency and temperature behavior, narrow absorption features at ~2,000 cm −1 and anti-resonance at ~2,966 cm −1 in the IR spectrum are interpreted as overtones of fundamental bending bands.
ISSN:0342-1791
1432-2021
DOI:10.1007/s00269-011-0464-x