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

Daniele Passerone (), Furio Ercolessi (), Franck Celestini () and Erio Tosatti ()
Additional contact information
Daniele Passerone: Istituto Nazionale per la Fisica della Materia (INFM), Italy;
Furio Ercolessi: Istituto Nazionale per la Fisica della Materia (INFM), 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;

Surface Review and Letters (SRL), 1999, vol. 06, issue 05, 663-668

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.

Date: 1999
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0218625X99000640
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:srlxxx:v:06:y:1999:i:05:n:s0218625x99000640

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0218625X99000640

Access Statistics for this article

Surface Review and Letters (SRL) is currently edited by S Y Tong

More articles in Surface Review and Letters (SRL) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().