# name
The interaction of Pd with (alpha)-AI2O3(0001): A case study of modeling the metal-oxide interface on complex substrates

# metadata.dc.description.abstract[].value
The Pd/a-Al2O3(0001) interface at low Pd coverage has been studied by a variety of theoretical methods
and models at this metal-oxide interface. All results are consistent and predict a noticeable interaction dominated
by the metal polarization in response to the presence of the substrate. A significant contribution of the
charge transfer from the transition metal to the surface is also observed. The periodic fully relaxed calculations
show that the most favorable adsorption site for the interaction of Pd with corundum involves the anionic
surface sites, in particular the on-top oxygen site. It is also shown that adsorption of Pd atoms on the surface
induces a significant relaxation of the aluminum oxide substrate, especially for the outermost aluminum layer.
The small differences observed in the adsorption energies near the oxygen atoms suggest a high mobility of Pd
atoms on the surface.

# metadata.dc.relation.isformatof[].value
Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.65.125414

# metadata.dc.source[].value
Articles publicats en revistes (Ciència dels Materials i Química Física)

# metadata.dc.title[].value
The interaction of Pd with (alpha)-AI2O3(0001): A case study of modeling the metal-oxide interface on complex substrates