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THEORETICAL EVIDENCE FOR UNUSUAL BONDING GEOMETRY AND PHASE TRANSITIONS OF NaON Al(001)

Author

Listed:
  • C. STAMPFL

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

  • J. NEUGEBAUER

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

  • M. SCHEFFLER

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

Abstract

We performed density-functional theory calculations for Na on Al(001) for various coverages from a very low concentration up to a monolayer. From the results we predict that for low coverages the Na atoms occupy on-surface hollow sites which is the stable geometry, but for higher coverages this is only metastable; the stable geometry is reached through a phase transition to a condensedc(2×2)structure where the Na atoms are in surface substitutional sites (contrary to previously suggested models). The mechanism which actuates the island formation with a substitutional geometry is described and the differences to the substitutional adsorption of alkali metals on Al(111) are discussed.

Suggested Citation

  • C. Stampfl & J. Neugebauer & M. Scheffler, 1994. "THEORETICAL EVIDENCE FOR UNUSUAL BONDING GEOMETRY AND PHASE TRANSITIONS OF NaON Al(001)," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 1(02n03), pages 213-219.
    • Handle: RePEc:wsi:srlxxx:v:01:y:1994:i:02n03:n:s0218625x94000217
    DOI: 10.1142/S0218625X94000217
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