Enrichment and segregation in alkali heteroclusters
A spherical average pseudopotential method (SAPS) is used to investigate some properties of compound alkali clusters. The effect that the substitution of a Sodium atom by a Lithium atom in a Nan cluster has on the stabilities and geometries is studied for n ≤ 21. We have found that substitution is always energetically possible. On the other hand equiatomic Na n Cs n clusters are considered in the size range n ≤ 16. We find a strong segregation effect of the Cesium atoms towards the cluster surface. This agrees with what happens in liquid Na x Cs1−x alloys.
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- 3.Brechignac, C., Cahuzac, P., Roux, J.P.: In: Elemental and Molecular Clusters, Springer Series in Materials Science, Vol. 6, p. 254. Berlin, Heidelberg, New York: Springer 1988.Google Scholar