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Theory Of Alkali-Metal Adsorption On Close-Packed Metal Surfaces

Author

Listed:
  • CATHERINE STAMPFL

    (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4–6, D-14 195 Berlin-Dahlem, Germany)

  • MATTHIAS SCHEFFLER

    (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4–6, D-14 195 Berlin-Dahlem, Germany)

Abstract

Results of recent density-functional-theory calculations for alkali-metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface ofAlandCuare studied with the self-consistent surface Green-function method by which the pure adsorbate-substrate interaction may be analyzed. Higher coverage ordered adlayers of K onAl(111),NaonAl(111), andNaonAl(001)are treated using theab initiopseudopotential plane-wave method which affords the prediction of coverage-dependent stable and metastable adsorbate geometries and phase transitions of the adsorbate layers. Together, these studies give insight and understanding into current key issues in alkali-metal adsorption, namely, the nature of the adsorbate-substrate bond at low coverage and the occurrence of hitherto unanticipated adsorbate geometries, and the associated electronic properties.

Suggested Citation

  • Catherine Stampfl & Matthias Scheffler, 1995. "Theory Of Alkali-Metal Adsorption On Close-Packed Metal Surfaces," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 2(03), pages 317-343.
    • Handle: RePEc:wsi:srlxxx:v:02:y:1995:i:03:n:s0218625x95000339
    DOI: 10.1142/S0218625X95000339
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