6533b82ffe1ef96bd12952cf

RESEARCH PRODUCT

First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface

Simon DorfmanOleg SychevDavid FuksG. BorstelYuri F. ZhukovskiiEugene A. KotominA. Marshall Stoneham

subject

Condensed matter physicsChemistrySuperlatticeAb initioGeneral Physics and Astronomychemistry.chemical_elementSurfaces and InterfacesGeneral ChemistryCondensed Matter PhysicsAtomic unitsCopperMgO(001) surfaceSurfaces Coatings and FilmsCrystallographyTransition metalAb initio quantum chemistry methodsMonolayerSlabAb initio calculationsSuperlatticeCuCopper adhesion

description

AbstractFirst principles slab simulations of copper 2D superlattices of different densities on the perfect MgO(001) surface are performed using the DFT method as implemented into the CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we consider regular 1/4, 1/2 and 1 monolayer (ML) coverages and compare results of our calculations with various experimental and theoretical data. Our general conclusion is that the physical adhesion associated with a Cu polarization and charge redistribution gives the predominant contribution to the bonding of the regular Cu 2D layer on the MgO(001) surface.

yearjournalcountryeditionlanguage
2004-03-01Applied Surface Science
10.1016/j.apsusc.2003.11.044http://dx.doi.org/10.1016/j.apsusc.2003.11.044