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An ab initio study of neutral KnNa and cationic KnNa+ clusters

Electronic and geometric structures of neutral KnNa and cationic KnNa+ clusters have been investigated using the techniques of fourth-order many body perturbation theory. The effect of the adatom on the geometry of the host cluster has been discussed. For the KnNa clusters, the atomisation energy per atom and the adatom binding energy show odd-even alternation until the total number of atoms reaches six and are expected to saturate soon after. The preferred decay mode for KnNa clusters with odd numbers of atoms is found to contain a single K atom and the preferred decay channel for the even clusters contains the potassium dimer. For the KnNa+ clusters, the atomisation energy per atom shows odd-even alternation up to n=3 while the adatom binding shows odd-even alternation up to n=6 and no evidence of saturation is indicated.