Adlayer Core-Level Shifts of Random Metal Overlayers on Transition-Metal Substrates

M. V. Ganduglia-Pirovano, J. Kudrnovský, 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 fee B(001) substrate, and a core electron of the clean fee 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. 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.
Original languageEnglish
JournalPhysical Review Letters
Volume78
Issue number9
Pages (from-to)1807-1810
ISSN0031-9007
DOIs
Publication statusPublished - 1997

Bibliographical note

Copyright (1997) American Physical Society.

Keywords

  • STATES
  • SURFACE
  • ATOMS
  • DENSITY
  • BULK
  • SEGREGATION
  • HOLES
  • BINDING-ENERGY SHIFTS

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