Using the Car-Parrinello technique, ab initio molecular dynamics simulations are performed for liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80 data from neutron scattering experiments. The measured prepeak in the structure factor is reproduced qualitatively for most compositions. The calculated and measured positions of all peaks show the same trend as function of the composition. The dynamic simulations also yield information about the formation and stability of Sn_4

more »

... usters (Zintl anions) in the liquid. In our simulations of compositions with 50 and 57 networks of tin atoms. Thus, isolated tin clusters are not stable in such liquids. For the composition with 20 appear, "octet compounds" of one Sn atom surrounded by 4 Na atoms are not observed.