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ATOMIC STRUCTURE STUDY OF THE Ag/MgO(100) SURFACE BY ANAB INITIO, TOTAL ENERGY MOLECULAR CLUSTER METHOD USING DENSITY FUNCTIONAL THEORY

Author

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  • LAURENT SPIESS

    (Commissariant à l’Energie Atomique, DSM-DRECAM-SRSIM, Bâtiment 462, Centre d’Etudes de Saclay, 91191 Gif sur Yvette Cedex, France;
    Laboratoire CNRS-Saint-Gobain “Surface du Verre et Interfaces,” BP 135, 93303 Aubervilliers, France)

Abstract

The clean and Ag-covered MgO(100) surface is investigated by an all-electron, total energy,ab initio DMolmolecular method (Density functional theory forMolecular systems). A large cluster of 100 atoms (including 50 oxygen and 50 magnesium) is built to represent the surface. A point charge embedding is used to investigate the electronic properties. The small relaxation of the surface, referred to as rumpling, is exhibited and shown to have barely no effect on the adsorption of Ag on the surface. The oxygen site is found to be the most stable for Ag atom adsorption, in good agreement with previousab initiotheoretical studies. The adsorption of a five-Ag-atom layer on the MgO(100) surface provides new and interesting results concerning the surface coverage dependence. We have used the unique ability of cluster methods to study the structural effects of the 3% mismatch at the Ag/MgO(100) interface, and we show that Ag atoms are likely to grow on the surface without epitaxy at low coverages.

Suggested Citation

  • Laurent Spiess, 1996. "ATOMIC STRUCTURE STUDY OF THE Ag/MgO(100) SURFACE BY ANAB INITIO, TOTAL ENERGY MOLECULAR CLUSTER METHOD USING DENSITY FUNCTIONAL THEORY," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 3(03), pages 1365-1375.
  • Handle: RePEc:wsi:srlxxx:v:03:y:1996:i:03:n:s0218625x96002370
    DOI: 10.1142/S0218625X96002370
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