THEORY OF ALKALI-METAL ADSORPTION ON CLOSE-PACKED METAL SURFACES

Catherine Stampfl and Matthias Scheffler
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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

Surface Review and Letters (SRL), 1995, vol. 02, issue 03, 317-343

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.

Date: 1995
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DOI: 10.1142/S0218625X95000339

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