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

C. Stampfl, J. Neugebauer and M. Scheffler
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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

Surface Review and Letters (SRL), 1994, vol. 01, issue 02n03, 213-219

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.

Date: 1994
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DOI: 10.1142/S0218625X94000217

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