A total-energy method based on ab initio pseudopotentials and Kohn-Sham formulation of the density functional theory is used to study the geometry and the electronic structure of small sodium clusters up to Na 8 deposited on an ionic NaCl(001) surface. The surface induces very small changes to the structure of the adsorbed cluster as compared to the free cluster, due to the large gap which separates the single-electron states associated with the cluster from those belonging to the substrate. The binding energy of the cluster to the surface has local maxima for Na 2 and Na 6 . The characteristics of the surface diffusion of a single sodium adatom are predicted.
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Häkkinen et al. (1996) studied this question.
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