6533b834fe1ef96bd129ce20
RESEARCH PRODUCT
Ab InitioModeling of Metal Adhesion on Oxide Surfaces with Defects
Eugene A. KotominEugene A. KotominPatrick W. M. JacobsYu. F. ZhukovskiiYu. F. ZhukovskiiA. M. Stonehamsubject
Electron densityMaterials scienceBinding energyOxideAb initioGeneral Physics and AstronomyElectronCrystallographic defectMetalchemistry.chemical_compoundCrystallographychemistryvisual_artvisual_art.visual_art_mediumRedistribution (chemistry)Atomic physicsdescription
Our ab initio studies show that surface defects cause redistribution of the electron density which can increase substantially the binding energy of metal atoms to oxide surfaces. The results for electron $({F}_{s}^{0})$ and hole $({V}_{s}^{0})$ centers in the adhesion of Ag atoms (at 1:4 and 1:1 coverages) to a MgO(100) surface, combined with previous studies for charged defects, support earlier ideas of the mechanism of radiation-enhanced adhesion of nonreactive metals on oxide substrates. The results suggest that some optical control of adhesion energies is possible through charge transfer.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-02-07 | Physical Review Letters |