Abstract
The density-functional theory is used to investigate the adsorption of Au atoms, Au clusters, and molecules on transition-metal-supported oxides. As compared to unsupported oxides, the adsorbates on supported oxide films are charged and experience a higher adsorption energy. The origin of the effect is explored by considering two different oxides (MgO and ) and a range of supporting metals. Moreover, the limits of the enhancement are probed by explicit calculations for thick MgO films and low coverage. The long-range character of the phenomenon is attributed to electrostatic polarization. The absolute strength depends on several contributions and their relative importance changes with system composition.
1 More- Received 28 May 2008
DOI:https://doi.org/10.1103/PhysRevB.78.085426
©2008 American Physical Society