Abstract
Self-consistent field multiple scattering Xα calculations of the electronic structure of Na 4Pb 4, K 4Pb 4 and Rb 4Ph 4 clusters have been performed in order to investigate the charge transfer process from the alkali atoms to the lead atoms. The structure assumed is that of an inner Pb 4 tetrahedron surrounded by another, larger tetrahedron in which the alkali atoms take positions opposite to the faces of the Pb 4 unit. The total charge transfer to Pb 4 is about two electrons, half the amount normally assumed in the Zintl ion model of these clusters in solid and liquid alloys.
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