A theoretical exploration of the interaction of adsorptive molecules with the ZnS clusters

The nature of the interaction of water or ammonia and other base molecules with (ZnS)n clusters with n = 9-60 has been studied by density functional theory. These studies have shown that the most stable structure is the adsorptive molecule towards zinc atom as Lewis acid-base complexes. The strength of interaction between ZnS cluster and adsorptive molecules increases in the order of anionic > non-ionic, which explains the experimental results well. The advantage of using cluster model to describe the interactions between adsorptive molecule and ZnS nanomaterials will provide helpful information to understand experimental phenomena.