Regensburg 2002 – wissenschaftliches Programm
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O: Oberflächenphysik
O 22: Adsorption an Oberfl
ächen (II)
O 22.8: Vortrag
Dienstag, 12. März 2002, 18:00–18:15, H36
First principles study of halogen adsorption on Pt(110) surfaces — •J. Redinger1, C. Franchini1, C. Deisl2, K. Swamy2, and E. Bertel2 — 1Center for Computational Materials Science, Vienna University of Technology, Vienna, Austria — 2Institute of Physical Chemistry, University Innsbruck, Innsbruck, Austria
The interaction of halogens with metal surfaces has attracted a lot of interest for practical reasons concerning electrochemistry, heterogenous catalysis and corrosion, as well as for fundamental aspects like surface self-structuring and halogen-induced reconstruction. Using the Vienna Ab-initio Simulation Package (VASP) we investigate the general trends for the reconstructive adsorption of F, Cl, Br and I on the Pt(110) surface at 0.5 ML halogen coverage, which reverts the p(1x2) missing-row type structure of the clean surface into a plain p(1x1) substrate structure. Special emphasis is put on the relative stability of a c(2x2) vs. p(2x1) stacking of the halogen chains, which is known to be different for Cl – p(2x1) – and Br – c(2x2) – adsorption from STM and LEED experiments. Higher coverages showing p(3x1) and p(4x1) patterns will be discussed briefly for Br and Cl adsorbates.