Study of clusters of interest for liquid ionic alloys

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Abstract

Calculations are reported of the total energies and related quantities of sequences of small clusters of the form Am Pbn, where A is an alkali atom, n <6 and m < 9. The object of this study is to shed light on the stoichiometry and the possible formation of complexes in A-Pb liquid alloys. The calculations are performed using empty core pseudopotentials and the spherical average approximation for the cluster. The results are insensitive to the choice of alkali atom apart from a smooth trend with the progression from Li to Cs. The calculated total energies suggest that clusters with compositions A4Pb and A4Pb4 are very stable against a change in the number of Pb or A atoms and support the possibility of these clusters forming in the liquid alloys. This stability arises from an electronic shell-closing effect.

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