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Interaction of Pd withα−Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
2002
Physical Review B (Condensed Matter)
The Pd/␣-Al 2 O 3 (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
doi:10.1103/physrevb.65.125414
fatcat:wmpofryy5nbo3lav7ma3hvmcxi