Zhukovskii, YF and Kotomin, EA and Fuks, D and Dorfman, S and Stoneham, AM and Sychev, O and 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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Abstract
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.
| Type: | Article |
|---|---|
| Title: | First principles simulations of 2D Cu superlattices on the MgO(001) surface |
| Open access status: | An open access publication. A version is also available from UCL Discovery. |
| DOI: | 10.1016/j.apsusc.2003.11.044 |
| Publisher version: | http://dx.doi.org/10.1016/j.apsusc.2003.11.044 |
| Language: | English |
| 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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