Molecular overtones and two-phonon combination bands in the near-infrared spectra of talc, brucite and lizardite

Balan, Etienne; Paulatto, Lorenzo; Deng, Qianyu; Béneut, Keevin; Guillaumet, Maxime; Baptiste, Benoît

doi:https://doi.org/10.5194/ejm-34-627-2022

Articles | Volume 34, issue 6

https://doi.org/10.5194/ejm-34-627-2022

© Author(s) 2022. This work is distributed under
the Creative Commons Attribution 4.0 License.

https://doi.org/10.5194/ejm-34-627-2022

© Author(s) 2022. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 34, issue 6

Research article

|

14 Dec 2022

Research article |

| 14 Dec 2022

Molecular overtones and two-phonon combination bands in the near-infrared spectra of talc, brucite and lizardite

Etienne Balan, Lorenzo Paulatto, Qianyu Deng, Keevin Béneut, Maxime Guillaumet, and Benoît Baptiste

Supplement

https://doi.org/10.5194/ejm-34-627-2022-supplement

Model code and software

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials (http://www.quantum-espresso.org/) P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch https://doi.org/10.1088/0953-8984/21/39/395502

Optimization algorithm for the generation of ONCV pseudopotentials (http://www.quantum-simulation.org/potentials/sg15_oncv/) M. Schlipf and F. Gygi https://doi.org/10.1016/j.cpc.2015.05.011

Fityk: a general-purpose peak fitting program (https://github.com/wojdyr/fityk) M. Wojdyr https://doi.org/10.1107/S0021889810030499

Short summary

The near-infrared spectra of hydrous minerals involve OH stretching vibrations, but their interpretation is not straightforward due to anharmonicity and vibrational coupling. We analyze the spectra of well-ordered samples of talc, brucite and lizardite to better assess the various factors contributing to the absorption bands. The results clarify the relations between the overtone spectra and their fundamental counterparts and provide a sound interpretation of the two-phonon combination bands.