Zhukovskii, YF; Kotomin, EA; Fuks, D; Dorfman, S; Stoneham, AM; Sychev, O; Borstel, G; (2004) First principles simulations of 2D Cu superlattices on the MgO(001) surface. Applied Surface Science , 226 (1-3) 298 - 305. 10.1016/j.apsusc.2003.11.044.
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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.
|Title:||First principles simulations of 2D Cu superlattices on the MgO(001) surface|
|Open access status:||An open access version is available from UCL Discovery|
|Additional information:||Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012|
|Keywords:||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|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology|
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