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    Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum

    Access Status
    Fulltext not available
    Authors
    Demichelis, Raffaella
    Noel, Y.
    Zicovich-Wilson, C.
    Roetti, C.
    Valenzano, L.
    Dovesi, R.
    Date
    2008
    Type
    Conference Paper
    
    Metadata
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    Citation
    Demichelis, R. and Noel, Y. and Zicovich-Wilson, C. and Roetti, C. and Valenzano, L. and Dovesi, R. 2008. Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum, in Unknown (ed), Ab initio simulation of crystalline solids: history and prospects, Sep 8 2008. Aula Magna del Rettorato, Torino, Italy: IOP.
    Source Title
    Journal of Physics: Conference Series
    Source Conference
    Ab initio simulation of crystalline solids: history and prospects
    ISSN
    17426596
    URI
    http://hdl.handle.net/20.500.11937/35354
    Collection
    • Curtin Research Publications
    Abstract

    The structure and the vibrational spectrum of akdalaite (5Al2O3·H2O, also known as tohdite) have been investigated at the periodic ab-initio quantum-mechanical level by using a high quality Gaussian type basis set and the hybrid B3LYP Hamiltonian with the CRYSTAL06 code. Three space groups proposed in the literature, namely P63mc and its two P31c and Cmc21 subgroups, have been considered, obtaining essentially the same energy (the largest total energy difference is 0.2 kJ/mol per cell) and geometry.The harmonic frequencies at the ?? point have been computed. Isotopic substitution and graphical representation permit a complete classification of normal modes in terms of simple models (octahedra and tetrahedra modes, hydrogen stretching and bending). The Al-O octahedra and tetrahedra modes appear below 880 cm-1, Al-OH bending modes are located in the range 870-900 cm-1, and OH stretching modes are at 3330-3400 cm

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