Abstract
Density functional theory is used to study the atomic and electronic structures of Na10K10Cs n clusters with up to sixty atoms. The simplifying approximation has been made of replacing the external potential of the ionic background by its spherical average about the cluster centre in the iterative process of solving the Kohn-Sham equations for each geometry tested. The search for the equilibrium geometry is performed by employing the technique of simulated annealing. We have always found segregation of Cs atoms to the surface as well as a rather neat separation of different species in different (radial) regions of the cluster. This layering effect appears to be consistent with a tendency to maximize electronegativity differences. When the cluster is big enough, Cs atoms begin to appear also inside the cluster. Those geometrical effects do not perturb the electronic magic numbers well known for pure alkali metal clusters.
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Bol, A., Alonso, J.A., López, J.M. et al. Atomic and electronic structure of Na10K10Cs n clusters. Z Phys D - Atoms, Molecules and Clusters 30, 349–356 (1994). https://doi.org/10.1007/BF01426400
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DOI: https://doi.org/10.1007/BF01426400