Adlayer core-level shifts of random metal overlayers on transition-metal substrates
Abstract
We calculate the difference of the ionization energies of a core-electron of a surface alloy, i.e., a B-atom in a A(1-x) Bx overlayer on a fcc-B(001)-substrate, and a core-electron of the clean fcc-B(001) surface using density-functional-theory. We analyze the initial-state contributions and the screening effects induced by the core hole, and study the influence of the alloy composition for a number of noble metal-transition metal systems. Data are presented for Cu(1-x)Pdx/Pd(001), Ag(1-x) Pdx/Pd(001), Pd(1-x) Cux/Cu(001), and Pd(1-x) Agx/Ag(001), changing x from 0 to 100 %. Our analysis clearly indicates the importance of final-state screening effects for the interpretation of measured core-level shifts. Calculated deviations from the initial-state trends are explained in terms of the change of inter- and intra-atomic screening upon alloying. A possible role of alloying on the chemical reactivity of metal surfaces is discussed.
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