%0 Journal Article
%@ 0169-4332
%A Zhukovskii, YF
%A Kotomin, EA
%A Fuks, D
%A Dorfman, S
%A Stoneham, AM
%A Sychev, O
%A Borstel, G
%D 2004
%F discovery:53165
%I ELSEVIER SCIENCE BV
%J Applied Surface Science
%K ab initio calculations, Cu : MgO(001) surface, copper adhesion, superlattice, ENERGY-LOSS SPECTROSCOPY, HETEROPHASE INTERFACES, ELECTRON-MICROSCOPY, MGO(100) SURFACE, ATOMIC-SCALE, GROWTH MODE, COPPER, POTENTIALS, ADSORPTION, DEPOSITION
%N 1-3
%P 298 - 305
%T First principles simulations of 2D Cu superlattices on the MgO(001) surface
%U https://discovery-pp.ucl.ac.uk/id/eprint/53165/
%V 226
%X First principles slab simulations of copper 2D superlattices of different densities on the perfect MgO(0 0 1) 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 I 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(0 0 1) surface. (C) 2003 Elsevier B.V. All rights reserved.
%Z Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012