6533b7dcfe1ef96bd127290e
RESEARCH PRODUCT
Charging of atoms, clusters, and molecules on metal-supported oxides: A general and long-ranged phenomenon
Anders HellmanHannu HäkkinenPentti FrondeliusKaroliina HonkalaHenrik Grönbecksubject
Range (particle radiation)Materials scienceOxideCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsMetalchemistry.chemical_compoundAdsorptionchemistryChemical physicsvisual_artvisual_art.visual_art_mediumMoleculeAtomic physicsPolarization (electrochemistry)Adsorption energydescription
The density-functional theory is used to investigate the adsorption of Au atoms, Au clusters, and NO2 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 Al2O3) 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-08-20 | Physical Review B |