Curtin University Homepage
  • Library
  • Help
    • Admin

    espace - Curtin’s institutional repository

    JavaScript is disabled for your browser. Some features of this site may not work without it.
    View Item 
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item

    Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum

    Access Status
    Fulltext not available
    Authors
    Noel, Y.
    Demichelis, Raffaella
    Pascale, F.
    Ugliengo, P.
    Orlando, R.
    Dovesi, R.
    Date
    2009
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Noel, Y. and Demichelis, R. and Pascale, F. and Ugliengo, P. and Orlando, R. and Dovesi, R. 2009. Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum.. Physics and Chemistry of Minerals. 36 (1): pp. 47-59.
    Source Title
    Physics and Chemistry of Minerals
    ISSN
    03421791
    URI
    http://hdl.handle.net/20.500.11937/8835
    Collection
    • Curtin Research Publications
    Abstract

    The structure and vibrational spectrum of boehmite have been in- vestigated 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 corre- spond 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 ?? 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 (800-1300 cm-1) an absolute dif- ferences of 50-100 cm-1 is observed; for the OH stretching modes (3200-3500 cm-1) it increases to 120-200 cm-1: anharmonicity is large because OH groupsare involved in strong hydrogen bonds.

    Related items

    Showing items related by title, author, creator and subject.

    • The Gestalt of functioning in autism spectrum disorder: Results of the international conference to develop final consensus International Classification of Functioning, Disability and Health core sets
      Bolte, Sven; Mahdi, S.; de Vries, P.; Granlund, M.; Robison, J.; Shulman, C.; Swedo, S.; Tonge, B.; Wong, V.; Zwaigenbaum, L.; Segerer, W.; Selb, M. (2018)
      Autism spectrum disorder is associated with diverse social, educational, and occupational challenges. To date, no standardized, internationally accepted tools exist to assess autism spectrum disorder–related functioning. ...
    • Structural alterations of the social brain: A comparison between schizophrenia and autism
      Radeloff, D.; Ciaramidaro, A.; Siniatchkin, M.; Hainz, D.; Schlitt, S.; Weber, B.; Poustka, F.; Bolte, Sven; Walter, H.; Freitag, C. (2014)
      © 2014 Radeloff et al. Autism spectrum disorder and schizophrenia share a substantial number of etiologic and phenotypic characteristics. Still, no direct comparison of both disorders has been performed to identify ...
    • A experimental study of a cable-pulleys spring-damper energy dissipation system for buildings
      Hernandez, Francisco; Astroza, Rodrigo; Beltran, Juan Felipe; Zhang, Xihong ; Mercado, Vicente (2022)
      An energy dissipation mechanism made of a cable-pulleys system placed in series with a spring-damper device (fluid viscous) is experimentally studied. The system aims to provide high damping ratios for all the structural ...
    Advanced search

    Browse

    Communities & CollectionsIssue DateAuthorTitleSubjectDocument TypeThis CollectionIssue DateAuthorTitleSubjectDocument Type

    My Account

    Admin

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Follow Curtin

    • 
    • 
    • 
    • 
    • 

    CRICOS Provider Code: 00301JABN: 99 143 842 569TEQSA: PRV12158

    Copyright | Disclaimer | Privacy statement | Accessibility

    Curtin would like to pay respect to the Aboriginal and Torres Strait Islander members of our community by acknowledging the traditional owners of the land on which the Perth campus is located, the Whadjuk people of the Nyungar Nation; and on our Kalgoorlie campus, the Wongutha people of the North-Eastern Goldfields.