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Münster 1997 – scientific programme

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O: Oberflächenphysik

O 7: Epitaxie/Wachstum auf Metallen

O 7.8: Talk

Monday, March 17, 1997, 17:45–18:00, S 10

Adlayer core-level shifts of random metal overlayers on transition metal substrates — •M. V. Ganduglia-Pirovano1, J. Kudrnovský2,3, and M. Scheffler11Fritz-Haber-Institut der MPG, D-14195 Berlin-Dahlem — 2Institute of Physics, ASCR, CZ-180 40 Praha 8 — 3CMS, Technical University, A-1060 Vienna

We calculate the difference of the ionization energies of a core-electron of a surface alloy, i.e., a B-atom at the AxB1−x overlayer on an fcc-B(001)-substrate, and a core-electron of the clean B(001) surface using density-functional-theory together with the tight-binding linear-muffin-tin orbital surface Green function method. We analyze the initial-state contributions and the screening effects induced by the core hole, and we study the influence of the alloy composition. Data are presented for CuxPd1−x/Pd(100), AgxPd1−x/Pd(100), PdxCu1−x/Cu(100), and
PdxAg1−x/Ag(100), changing x from 0 to 100 %. It is shown that screening effects can be very important rendering the standard analysis of adlayer core-level shifts an (in general) unreliable tool for analyzing trends in chemical reactivity. However, if used in combination with state-of-the-art theory significant information can be revealed.

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