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

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Abstract

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.

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Acknowledgments

This work was performed using HPC resources from GENCI-IDRIS (Grant 2010-i2010041519). E.B. thanks Ch. Brouder (IMPMC) for enlightening discussions. The Raman microspectrometer at IMPMC Paris has been funded by the ANR JCJC program (project GeoCARBONS, PI O. Beyssac).

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Authors and Affiliations

  1. Institut de Minéralogie et Physique des Milieux Condensés (IMPMC), Case Postale 115, University Paris VI, CNRS UMR 7590, IRD UMR 206, 4 Place Jussieu, 75252, Paris Cedex 05, France

    Simon Delattre, Etienne Balan, Michele Lazzeri, Marc Blanchard, Maxime Guillaumet, Olivier Beyssac, Ekhard K. H. Salje & Georges Calas

  2. Institut für Geowissenschaften, Abt. Kristallographie, Johann Wolfgang Goethe-Universität Frankfurt, Altenhoeferallee 1, 60438, Frankfurt am Main, Germany

    Eiken Haussühl & Björn Winkler

  3. Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK

    Ekhard K. H. Salje

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  1. Simon Delattre
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  2. Etienne Balan
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Correspondence to Etienne Balan.

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Delattre, S., Balan, E., Lazzeri, M. et al. Experimental and theoretical study of the vibrational properties of diaspore (α-AlOOH). Phys Chem Minerals 39, 93–102 (2012). https://doi.org/10.1007/s00269-011-0464-x

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