Articles | Volume 33, issue 4
Eur. J. Mineral., 33, 389–400, 2021
https://doi.org/10.5194/ejm-33-389-2021
Eur. J. Mineral., 33, 389–400, 2021
https://doi.org/10.5194/ejm-33-389-2021

Research article 19 Jul 2021

Research article | 19 Jul 2021

First-principles modeling of the infrared spectrum of antigorite

Etienne Balan et al.

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Latest update: 24 Jan 2022
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Short summary
The infrared absorption spectrum of an antigorite sample, an important serpentine-group mineral, is compared to its theoretical counterpart computed at the density functional level. The model reproduces most of the observed bands, supporting their assignment to specific vibrational modes. The results provide robust interpretations of the significant differences observed between the antigorite spectrum and that of lizardite, the more symmetric serpentine variety.