6533b7d6fe1ef96bd1265a4b

RESEARCH PRODUCT

Metal film growth on regular and defective MgO(001) surface: A comparative ab initio simulation and thermodynamic study

Yuri F. ZhukovskiiYuri F. ZhukovskiiDonald E. EllisDavid FuksEugene A. KotominEugene A. Kotomin

subject

ChemistryAb initioOxideSurfaces and InterfacesSubstrate (electronics)Condensed Matter PhysicsSurfaces Coatings and FilmsMetalchemistry.chemical_compoundAdsorptionPhysisorptionComputational chemistryAb initio quantum chemistry methodsvisual_artMaterials Chemistryvisual_art.visual_art_mediumPhysical chemistrySolid solution

description

Abstract In order to understand the difference in metallic film growth modes on perfect and defective oxide substrates, we have combined ab initio B3LYP periodic calculations on the slab models of the corresponding Me/MgO(0 0 1) interfaces (Me = Ag, Cu) with thermodynamic theory of solid solutions. For a defectless magnesia surface, we confirm the experimentally observed submonolayer growth of 3D metallic islands (Ag possesses a higher trend than Cu). Formation of Fs centers (neutral O vacancies) on the substrate markedly enhances metal atom adsorption as compared to physisorption over regular sites on a defect-free substrate. For the first time, we predict that the presence of these surface defects (beginning with concentrations of 5% for Cu and 22% for Ag) can stimulate the growth of uniform 2D metallic sublayers.

yearjournalcountryeditionlanguage
2006-05-01Surface Science
https://doi.org/10.1016/j.susc.2006.02.014