Physics – Condensed Matter – Materials Science
Scientific paper
1995-11-22
Physics
Condensed Matter
Materials Science
RevTeX, 7 pages, 2 figures
Scientific paper
10.1103/PhysRevB.53.10344
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.
Ganduglia-Pirovano Maria Veronica
Hennig Dieter
Scheffler Matthias
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