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1 Laboratoire de Minéralogie-Cristallographie, CNRS UMR 7590, Universités Paris VI et VII, IPGP, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05, France
2 Laboratoire de Physique des Milieux Condensés, CNRS UMR 7602, Université Paris 6, 4 Place Jussieu, 75252 Paris Cedex 05, France
Correspondence: * E-mail: Etienne.Balan{at}lmcp.jussieu.fr
The theoretical infrared spectrum of lizardite [Mg3Si2O5(OH)4] was computed using first-principles quantum mechanical calculations. Density functional perturbation theory allowed us to derive the low-frequency dielectric tensor of lizardite as a function of the light frequency. The infrared spectrum was then calculated using a model that takes into account the platy shape of particles. A very good agreement was obtained between theory and experiment. This agreement allows us to make an unambiguous assignment of the major absorption bands observed in the IR spectrum of lizardite, including the stretching bands of OH groups.
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