Density functional theory investigation for noble gases adsorption on B3C2H5 structure.

[Display omitted] • B 3 C 2 H 5 structure was designed and inductive charge transfer from Ng atoms was investigated for the first time. • E HOMO , E LUMO , E g , E ad , and <E ad > analyses were utilized for studying the electronic changes upon interactions with Ng atoms. • LOL, ELF, and RDG analyses were used for studying the interaction nature. Quantum chemical calculations were performed to study the binding affinity of the B 3 C 2 H 5 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@B 3 C 2 H 5 , 2Ng@B 3 C 2 H 5 , and 3Ng@B 3 C 2 H 5 donor–acceptor complexes. [ABSTRACT FROM AUTHOR]