THEORY OF ALKALI-INDUCED RECONSTRUCTION OF THECu(100)SURFACE

S. Quassowski and K. Hermann
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S. Quassowski: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
K. Hermann: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany

Surface Review and Letters (SRL), 1997, vol. 04, issue 06, 1209-1214

Abstract: LEED experiments show that Li adsorbed atCu(100)surfaces at room temperature induces a(2×1)missing row substrate reconstruction while adsorption at lower temperatures,T=180K, results in an unreconstructedCu(100)+c(2× 2)-Li overlayer structure. Substrate reconstruction has not been observed forNaor forKadsorption. In order to study the specific reconstruction behavior of the Li adsorbateab initioDFT calculations have been performed on Cu(100) + Ad, Ad = Li, Na, K, systems at coveragesΘAd=0.25–0.5with and without reconstruction. The calculations show that the (2×1)MR-reconstructed surface lies energetically above the ideal(1×1)surface by 0.2 eV per unit cell. However, alkali binding is stronger in the MR geometry as compared to that of the ideal surface where the increase in bond strength becomes smaller in going fromLitoNatoK. As a result, the MR-reconstructed and the overlayer adsorbate systems are energetically very close forCu(100) +Liwhile forNaandKthe overlayer geometry is always favored.

Date: 1997
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DOI: 10.1142/S0218625X97001553

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