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Physics and Chemistry of Minerals

, Volume 36, Issue 1, pp 47–59 | Cite as

Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum

  • Yves Noel
  • Raffaella Demichelis
  • Fabien Pascale
  • Piero Ugliengo
  • Roberto Orlando
  • Roberto Dovesi
Original Paper

Abstract

The structure and vibrational spectrum of boehmite have been investigated at the quantum-mechanical level with the CRYSTAL code, using a Gaussian-type basis set and the B3LYP Hamiltonian. Three space groups are considered in this study: Cmcm, Cmc21, P21/c. Cmcm turns out to correspond to a transition state, whereas Cmc21 and P21/c are minimum energy structures. The difference among them is the position of H atoms only, the Al-O frame being essentially the same. Harmonic frequencies at the Γ point have been computed. The comparison between calculated and experimental frequencies shows a good agreement for the Al-O part of the spectrum (under 790 cm−1). For the Al-OH bending modes (800–1,300 cm−1) an absolute differences of 50–100 cm−1 is observed; for the OH stretching modes (3,200–3,500 cm−1) it increases to 120–200 cm−1: anharmonicity is large because OH groups are involved in strong hydrogen bonds.

Keywords

Boehmite Structure Vibrational spectrum Quantum-mechanical simulation 

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • Yves Noel
    • 1
  • Raffaella Demichelis
    • 2
  • Fabien Pascale
    • 3
  • Piero Ugliengo
    • 2
  • Roberto Orlando
    • 4
  • Roberto Dovesi
    • 5
  1. 1.Lab. PMMPUniversité Pierre et Marie Curie-Paris 6, UMR 7160ParisFrance
  2. 2.Dipartimento di Chimica IFMUniversità di TorinoTurinItaly
  3. 3.Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques, UMR-CNRS-7036Université Henri Poincaré, Nancy IVandoeuvre-lès-Nancy Cedex 05France
  4. 4.Dipartimento di Scienze e Tecnologie AvanzateUniversità del Piemonte OrientaleAlessandriaItaly
  5. 5.Dipartimento di Chimica IFM, Centre of ExcellenceUniversità di Torino and NIS (Nanostructured Interfaces and Surfaces)TurinItaly

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