Theory of alkali metal adsorption on close-packed metal surfaces

Details Theory of alkali metal adsorption on close-packed metal surfaces Theory of alkali metal adsorption on close-packed metal surfaces

1995-01-20

arxiv.org/abs/mtrl-th/9501003v2

Physics

Condensed Matter

Materials Science

to be published in Surface Reviews and Letters, 18 pages, 18 figures

Scientific paper

10.1142/S0218625X95000339

Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are 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 on Al(111), Na on Al(111), and Na on Al(001) are treated using the ab-initio pseudopotential 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.

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