IDEAS home Printed from https://ideas.repec.org/a/wsi/srlxxx/v06y1999i05ns0218625x99000640.html
   My bibliography  Save this article

REALISTIC SIMULATIONS OF Au(100): GRAND CANONICAL MONTE CARLO AND MOLECULAR DYNAMICS

Author

Listed:
  • DANIELE PASSERONE

    (Istituto Nazionale per la Fisica della Materia (INFM), Italy;
    International School for Advanced Studies, Trieste, Italy)

  • FURIO ERCOLESSI

    (Istituto Nazionale per la Fisica della Materia (INFM), Italy;
    International School for Advanced Studies, Trieste, Italy)

  • FRANCK CELESTINI

    (Laboratoire MATOP associé au CNRS, Université d'Aix-Marseille III, Marseille, France)

  • ERIO TOSATTI

    (Istituto Nazionale per la Fisica della Materia (INFM), Italy;
    International School for Advanced Studies, Trieste, Italy;
    The Abdus Salam International Centre for Theoretical Physics, Trieste, Italy)

Abstract

The large surface density changes associated with the (100) noble metals surface hex-reconstruction suggest the use of nonparticle-conserving simulation methods. We present an example of a surface Grand Canonical Monte Carlo applied to the transformation of a square nonreconstructed surface to the hexagonally covered low temperature stable Au(100). On the other hand, classical Molecular Dynamics allows one to investigate microscopic details of the reconstruction dynamics, and we show, as an example, retraction of a step and its interplay with the surface reconstruction/deconstruction mechanism.

Suggested Citation

  • Daniele Passerone & Furio Ercolessi & Franck Celestini & Erio Tosatti, 1999. "REALISTIC SIMULATIONS OF Au(100): GRAND CANONICAL MONTE CARLO AND MOLECULAR DYNAMICS," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 6(05), pages 663-668.
    • Handle: RePEc:wsi:srlxxx:v:06:y:1999:i:05:n:s0218625x99000640
    DOI: 10.1142/S0218625X99000640
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0218625X99000640
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0218625X99000640?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:wsi:srlxxx:v:06:y:1999:i:05:n:s0218625x99000640. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Tai Tone Lim (email available below). General contact details of provider: http://www.worldscinet.com/srl/srl.shtml .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.