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Adlayer core-level shifts of random metal overlayers on transition-metal substrates

M. V. Ganduglia-Pirovano·J. Kudrnovsky·M. Scheffler
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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) B_x 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)Pd_x/Pd(001), Ag_(1-x) Pd_x/Pd(001), Pd_(1-x) Cu_x/Cu(001), and Pd_(1-x) Ag_x/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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M. V. Ganduglia-Pirovano, J. Kudrnovsky, M. Scheffler. 1997-02-05. Adlayer core-level shifts of random metal overlayers on transition-metal substrates. https://doi.org/10.1103/physrevlett.78.1807

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