Dresden 2003 – wissenschaftliches Programm
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O: Oberflächenphysik
O 24: Postersitzung (Epitaxie und Wachstum, Oxide und Isolatoren, Elektronische Struktur, Oberfl
ächenreaktionen, Adsorption an Oberfl
ächen, Organische Dünnschichten)
O 24.56: Poster
Mittwoch, 26. März 2003, 14:30–17:30, P1
A lattice gas model for H/Pd(111) from first-principles — •Cesar Lazo1, Frerich J. Keil1, Karsten Reuter2, and Matthias Scheffler2 — 1TU Hamburg-Harburg, Eissendorfer Str. 38, 21071 Hamburg — 2Fritz-Haber-Institut, Faradayweg 4-6, 14195 Berlin
We employ a lattice gas (LG) model including fcc and hcp sites to study the H/Pd(111) adsorbate system. Parametrizing the pair and trio interactions entering this model with density-functional theory (DFT) calculations, we use Monte-Carlo simulations to compute the ab-initio phase diagram of this system. Long-range pair interactions up to the fifth nearest-neighbour shell are found to be essential to obtain a good parametrization of the LG model. Comparing with the experimental phase diagram, the importance of the individual interactions and the influence of the numerical precision of the underlying DFT calculations will be discussed.