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

    First-Principle Modelling of Forsterite Surface Properties: Accuracy of Methods and Basis Sets

    228244_228244.pdf (915.7Kb)
    Access Status
    Open access
    Authors
    Demichelis, Raffaella
    Bruno, M.
    Massaro, F.
    Prencipe, M.
    De La Pierre, Marco
    Nestola, F.
    Date
    2015
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Demichelis, R. and Bruno, M. and Massaro, F. and Prencipe, M. and De La Pierre, M. and Nestola, F. 2015. First-Principle Modelling of Forsterite Surface Properties: Accuracy of Methods and Basis Sets. Journal of Computational Chemistry. 36 (19): pp. 1439-1445.
    Source Title
    Journal of Computational Chemistry
    DOI
    10.1002/jcc.23941
    ISSN
    01928651
    School
    Nanochemistry Research Institute
    Remarks

    This is the peer reviewed version of the following article: Demichelis, R. and Bruno, M. and Massaro, F. and Prencipe, M. and De La Pierre, M. and Nestola, F. 2015. First-Principle Modelling of Forsterite Surface Properties: Accuracy of Methods and Basis Sets. Journal of Computational Chemistry. 36 (19): pp. 1439-1445, which has been published in final form at http://doi.org/10.1002/jcc.23941. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving at http://olabout.wiley.com/WileyCDA/Section/id-820227.html#terms

    URI
    http://hdl.handle.net/20.500.11937/42290
    Collection
    • Curtin Research Publications
    Abstract

    The seven main crystal surfaces of forsterite (Mg2SiO4) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O[BOND]O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface.

    Related items

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

    • An investigation into active and passive acoustic techniques to study aggregating fish species
      Parsons, Miles James Gerard (2009)
      Techniques of single- and multi-beam active acoustics and the passive recording of fish vocalisations were employed to evaluate the benefits and limitations of each technique as a method for assessing and monitoring fish ...
    • Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100)
      Skomurski, F.; Ewing, R.; Rohl, Andrew; Gale, Julian; Becker, U. (2006)
      To evaluate the stability, potential reactivity, and relaxation mechanisms on different uraninite surfaces, surface energy values were calculated and structural relaxation was determined for the (111), (110), and (100) ...
    • Effect of feed channel spacer geometry on hydrodynamics and mass transport in membrane modules
      Saeed, Asim (2012)
      Among different types of membrane modules used for cross flow filtration processes, Spiral Wound Module (SWM) dominates in the area of Ultra Filtration (UF), Nano Filtration (NF) and RO (Reverse Osmosis) due to high packing ...
    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.