CLUSTER FORMATION IN A CONCENTRATED LITHIUM LIQUID-AMMONIA SOLUTION -A MONTE-CARLO STUDY

Results of a Monte Carlo study of a lithium-liquid ammonia solution at 240 K are reported. The basic cube contained 135 Li+ and 1025 NH3. Wi th an experimental density of 0.554 g/cm(3) a side-length of 37.89 Ang strom resulted. The pseudopotential theory is employed, which permits the exclusion of the electrons from an explicit consideration. The str ucture of the solution is described by various site-site radial distri bution functions. The six ammonia molecules in the first solvation she ll of the lithium ion are arranged octahedrally. Clusters are formed w hich consist almost exclusively of two solvated Li+ which have simulta neously either one ammonia molecule or an octahedral edge or an octahe dral plane in common. About one third of the ammonia molecules belong to the bulk phase.