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Licensed Unlicensed Requires Authentication Published by De Gruyter March 28, 2015

First-principles study of OH-stretching modes in kaolinite, dickite, and nacrite

  • Etienne Balan EMAIL logo , Michele Lazzeri , A. Marco Saitta , Thierry Allard , Yves Fuchs and Francesco Mauri
From the journal American Mineralogist

Abstract

The OH-stretching modes of kaolinite group minerals, namely kaolinite, dickite, and nacrite, are investigated within the density functional theory framework. Good agreement between theoretical and experimentally derived structures is obtained. The total energy of the three polymorphs is found to be similar within 1 kJ/mol. After a review of existing experimental data, infrared and Raman spectra of the three polymorphs are computed. While interpreting the spectra, special attention is given to the role played by the macroscopic geometry of the system, explaining the differences experimentally observed between infrared and Raman spectra. In dickite and nacrite, a significant interlayer coupling is observed for the modes polarized along a direction nearly parallel to c*. The assignment of OHstretching bands is given in a consistent way and is compared with previous suggestions.

Received: 2004-4-19
Accepted: 2004-6-28
Published Online: 2015-3-28
Published in Print: 2005-1-1

© 2015 by Walter de Gruyter Berlin/Boston

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