Realistic simulations of Au(100): Grand Canonical Monte Carlo and Molecular Dynamics

Details Realistic simulations of Au(100): Grand Canonical Monte Carlo and Molecular Dynamics Realistic simulations of Au(100): Grand Canonical Monte Carlo and Molecular Dynamics

2000-01-19

arxiv.org/abs/cond-mat/0001262v1

Physics

Condensed Matter

Materials Science

9 pages, 5 figures, accepted for publication in Surf. Rev. and Letters (ICSOS-6)

Scientific paper

The large surface density changes associated with the (100) noble metals surface hex-reconstruction suggest the use of non-particle conserving simulation methods. We present an example of a surface Grand Canonical Monte Carlo applied to the transformation of a square non reconstructed surface to the hexagonally covered low temperature stable Au(100). On the other hand, classical Molecular Dynamics allows 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.

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