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American Mineralogist; July; v. 94; no. 7; p. 986-994; DOI: 10.2138/am.2009.3127
© 2009 Mineralogical Society of America
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The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the {Gamma} point: A contribution from an ab initio periodic B3LYP calculation

Mauro Prencipe1,*, Yves Noel2, Marco Bruno1 and Roberto Dovesi3

1 Dipartimento di Scienze Mineralogiche e Petrologiche, Università di Torino, Via Valperga Caluso 35, 10125 Torino, Italy
2 Laboratoire de Pétrologie, Modélisation de Matériaux et Processus, Université Pierre et Marie Curie, 4, Place Jussieu, 75232 Paris cedex 05, France
3 Dipartimento di Chimica IFM e NIS-Centre of excellence, Università di Torino, Via P. Giuria 7, 10125 Torino, Italy

Correspondence: * E-mail: mauro.prencipe{at}unito.it

The vibrational spectrum of lizardite at the {Gamma} point has been calculated with ab initio methods, using a hybrid HF/DFT Hamiltonian (B3LYP). Apart from a few bending modes involving hydrogen motion, very good agreement has been found between calculated and experimental infrared and Raman spectra of the mineral. The anharmonic correction to the OH-stretching modes proved to be crucial for a correct evaluation of their frequencies and, on average, it amounts to a lowering of about 150 cm–1 with respect to the values computed within the harmonic approximation. LO-TO splitting effects had to be taken into account for a correct interpretation of the data obtained from infrared spectra on powder samples. The calculation can be used either to confidently identify which bands in the experimental spectra do correspond to fundamental vibrational transitions or to unequivocally assign them to specific normal modes.

Key Words: Lizardite • vibrational frequencies • normal modes • computational modeling






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