6533b86cfe1ef96bd12c89f0

RESEARCH PRODUCT

First principles slab calculations of the regular Cu/MgO(001) interface

Simon DorfmanDavid FuksYuri F. ZhukovskiiYuri F. ZhukovskiiEugene A. KotominEugene A. Kotomin

subject

ChemistryInorganic chemistryAb initiochemistry.chemical_elementSurfaces and InterfacesCondensed Matter PhysicsMolecular physicsCopperSurfaces Coatings and FilmsPhysisorptionTransition metalAb initio quantum chemistry methodsMonolayerMaterials ChemistrySlabMagnesium ion

description

Ab initio slab calculations are performed for the copper adhesion over magnesium ions on the perfect MgO(0 0 1) surface with 1/4 monolayer (ML), two types of 1/2 ML and 1 ML substrate coverages. Results of our calculations are compared with various experimental and theoretical data. Both small atomic polarization and charge redistribution give the dominant contributions to the physisorption bonding on a regular Cu/MgO(0 0 1) interface.

yearjournalcountryeditionlanguage
2004-09-01Surface Science
https://doi.org/10.1016/j.susc.2004.05.033