Adlayer core-level shifts of admetal monolayers on transition metal substrates and their relation to the surface chemical reactivity

Dieter Hennig; Maria Veronica Ganduglia-Pirovano; Matthias Scheffler

doi:10.1103/physrevb.53.10344

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arXiv · mtrl-th/9511006

Adlayer core-level shifts of admetal monolayers on transition metal substrates and their relation to the surface chemical reactivity

Dieter Hennig·Maria Veronica Ganduglia-Pirovano·Matthias Scheffler

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Abstract

Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the ground states of these systems, as well as the difference of the ionization energies of an adlayer core electron and a core electron of the clean surface of the adlayer metal. The theoretical results are compared to available experimental data and discussed in a simple physical picture; it is shown why and how adlayer core-level binding energy shifts can be used to deduce information on the adlayer's chemical reactivity.

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Dieter Hennig, Maria Veronica Ganduglia-Pirovano, Matthias Scheffler. 1995-11-22. Adlayer core-level shifts of admetal monolayers on transition metal substrates and their relation to the surface chemical reactivity. https://doi.org/10.1103/physrevb.53.10344

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