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

作者：Huang TingTing; Tan Kai^*; Lin MengHai

来源：Journal of Molecular Structure (Theochem), 2007, 821(1-3): 101-105.

DOI：10.1016/j.theochem.2007.06.032

• density functional calculations
• interaction
• ZnS cluster

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 > nonionic, 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.

• 出版日期2007-11-1
• 单位厦门大学