A survival of the polyanions in liquid alloys Original Research Article

The ab-initio molecular-dynamics simulations are carried out for the typical compound-forming liquid alloys, i.e. liquid alkali(Li, Na, K)–Pb alloys to investigate the ionic structure, the electronic states and especially the existence of the tetrahedral Pb44− polyanions, so-called ‘Zintl-ions’. It is shown from our calculations that the Pb polyanions become more stable with increasing size of the alkali atoms composing the liquid alloys. The charge transfer from alkali atoms to Pb atoms occurs, which leads to some kind of charge-ordering and results in the observed characteristic features of the structure factors.