Surface modes in the infrared spectrum of hydrous minerals: the OH stretching modes of bayerite

The theoretical infrared (IR) and Raman spectra of bayerite (β-Al(OH) 3 ) are computed in the density functional theory framework, using the linear response theory. The results are consistent with the occurrence of six non-equivalent OH groups in a bayerite structure with space group P2 1 / n . Simi...

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Bibliographic Details
Published in:Physics and chemistry of minerals 2008-06, Vol.35 (5), p.279-285
Main Authors: Balan, Etienne, Blanchard, Marc, Hochepied, Jean-François, Lazzeri, Michele
Format: Article
Language:English
Subjects:
Bayer process
Crystallography and Scattering Methods
Density functional theory
Earth and Environmental Science
Earth Sciences
Geochemistry
Gibbsite
Hydroxides
Infrared spectra
Infrared spectroscopy
Mineral Resources
Mineralogy
Organic chemistry
Original Paper
Raman spectra
Stretching
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Summary:The theoretical infrared (IR) and Raman spectra of bayerite (β-Al(OH) 3 ) are computed in the density functional theory framework, using the linear response theory. The results are consistent with the occurrence of six non-equivalent OH groups in a bayerite structure with space group P2 1 / n . Similar to gibbsite, the transmission powder IR spectrum of bayerite in the region of the OH stretching bands is found to depend on the shape of particles. In particular, the broadening of the strong band observed at about 3,460 cm −1 in the spectrum of Al hydroxides is related to the electrostatic charges occurring at the surface of the polarized dielectric particles. The experimental correlation observed between the shape of this band and morphological parameters has therefore a physical, instead of chemical, origin.
ISSN:0342-1791
1432-2021
DOI:10.1007/s00269-008-0221-y