Abstract
Quantum chemical calculations were performed to study the binding affinity of the B3C2H5 cluster with noble gases. The results indicate that noble gas atoms especially the heavier ones such as Xe and Kr can form stable complexes with this cluster. Detailed analysis of the interaction mechanism reveals that the noble gas atoms serve as donor fragments in the formation of Ng@B3C2H5, 2Ng@B3C2H5, and 3Ng@B3C2H5 donor–acceptor complexes.
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