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Alkali metals adsorption on the Mg( 0 0 0 1 ) surface

Alkali metals adsorption on the Mg( 0 0 0 1 ) surface,10.1016/j.susc.2003.11.025,Surface Science,A. Kiejna,T. Ossowski,E. Wachowicz

Alkali metals adsorption on the Mg( 0 0 0 1 ) surface  
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Density functional theory and a pseudopotential plane-wave approach are applied to study the structural properties and energetics of low-coverage of Na and K adatoms on the Mg(0001) surface. The stability of the (2×2) structures formed by alkali atoms adsorbed in different sites is determined. We found that at coverage 0.25 monolayer a substitution of Na atom in place of one of the Mg surface atoms is energetically most favored. For K atoms adsorption the on-surface fcc-hollow sites are most favorable. This chemical trend is in line with that reported previously by Neugebauer and Scheffler for alkali metal adsorption on the Al(111) surface. The differences between the adsorption on these two different substrates are also discussed.
Journal: Surface Science - SURFACE SCI , vol. 548, no. 1, pp. 22-28, 2004
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