Strong chemisorption of E2H2 and E2H4 (E = C, Si) on B12N12 nano-cage

Abstract

In this investigation, the adsorption behavior of E2H2 and E2H4 (E = C, Si) gas molecules on B12N12 nano-cage was studied at M062X/6-311G(d,p) level of theory. The interactions between the E2H2 and E2H4 molecules and B12N12 nano-cage were illustrated with energy decomposition analysis (EDA). Variations in the frontier orbitals energies and structural parameters were studied. Charge transfer between fragments was illustrated with electrophilicity-based charge transfer (ECT) and extended charge decomposition analysis (ECDA). Thermochemical parameters of the E2H2 and E2H4 molecules adsorptions on nano-cage revealed that adsorptions proceed spontaneously and easily. In addition, Quantum theory of atoms in molecules (QTAIM) analysis was employed for illustration of the E-B and E-N bonds in the E2H2…B12N12 and E2H4…B12N12 molecules.