Negatively charged ions on Mg(0001) surfaces: appearance and origin of attractive adsorbate-adsorbate interactions
Su-Ting Cheng1, Mira Todorova1, Christoph Freysoldt1
1Department for Computational Materials Science, Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Strasse 1, D-40237 Düsseldorf, Germany.
Abstract:
Adsorption of electronegative elements on a metal surface usually leads to an increase in the work function and decrease in the binding energy as the adsorbate coverage rises. Using density-functional theory calculations, we show that Cl adsorbed on a Mg(0001) surface complies with these expectations, but adsorption of {N,O,F} causes a decrease in the work function and an increase in the binding energy. Analyzing the electronic structure, we show that the presence of a highly polarizable electron spill-out in front of Mg(0001) causes this unusual adsorption behavior and is responsible for the appearance of a hitherto unknown net-attractive lateral electrostatic interaction between same charged adsorbates.
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