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

Yuri F. Zhukovskii, Eugene A. Kotomin, David Fuks, Simon Dorfman, A. Marshall Stoneham, Oleg Sychev, Gunnar Borstel

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10 Scopus citations


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 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(0 0 1) surface.

Original languageEnglish
Pages (from-to)298-305
Number of pages8
JournalApplied Surface Science
Issue number1-3 SPEC. ISS.
StatePublished - 15 Mar 2004


  • Ab initio calculations
  • Copper adhesion
  • Cu
  • MgO(0 0 1) surface
  • Superlattice


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