Metallic clusters on an ionic surface
of Physics, University of Jyväskylä, P.O. Box 35, FIN-40351
Accepted: 11 March 1996
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 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 and . The characteristics of the surface diffusion of a single sodium adatom are predicted.
PACS: 36.40.Cg – Electronic and magnetic properties of clusters / 36.40.Qv – Stability and fragmentation of clusters / 73.20.Hb – Impurity and defect levels; energy states of adsorbed species
© EDP Sciences, 1996