Abstract
We calculate the difference of the ionization energies of a core electron of a surface alloy, i.e., a atom in a overlayer on a fcc substrate, and a core electron of the clean fcc 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. 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.
- Received 3 July 1996
DOI:https://doi.org/10.1103/PhysRevLett.78.1807
©1997 American Physical Society