Dresden 2003 – wissenschaftliches Programm
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O: Oberflächenphysik
O 38: Struktur und Dynamik reiner Oberfl
ächen
O 38.4: Vortrag
Freitag, 28. März 2003, 12:00–12:15, FOE/ANOR
Initial oxide formation on the Pd(100)-Surface — •M. Todorova1, K. Reuter1, M. Scheffler1, A. Mikkelsen2, E. Lundgren2, J.N. Andersen2, and V. Blum3 — 1Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin — 2Lund University, Sweden — 3NREL, Golden, CO 80401, USA
Using density-functional theory we investigate the initial oxide formation on the Pd(100)-surface. After the formation of c(2 × 2) and p(2 × 2) adsorbate phases, further oxidation leads to a (√5× √5)R27o surface oxide structure. A recent LEED investigation suggested this phase to be a buckled PdO(001) overlayer stacked on the Pd(100) surface (M.Saidy et al., Surf.Sci.494, L799(2001)). Motivated by new high-resolution core-level spectroscopy and STM data, we now propose a new structural model, which is essentially a PdO(101) overlayer on Pd(100) and which we find to be significantly more stable than the previous LEED model. Further support is also provided by a preliminary LEED analysis, which shows our model to be compatible with the old LEED data by Saidy et al. Finally, we also compute surface core-level shifts including final-state effects and compare with recent HRCLS data.