First principles slab calculations of the regular Cu/MgO (0 0 1) interface Academic Article uri icon


  • Ab initio slab calculations are performed for the copper adhesion over magnesium ions on the perfect MgO(0 0 1) surface with 1/4 monolayer (ML), two types of 1/2 ML and 1 ML substrate coverages. Results of our calculations are compared with various experimental and theoretical data. Both small atomic polarization and charge redistribution give the dominant contributions to the physisorption bonding on a regular Cu/MgO(0 0 1) interface. Ó 2004 Elsevier B.V. All rights reserved.

publication date

  • September 20, 2004