strong chemisorption of e2h2 and e2h4 (e = c, si) on b12n12 nano-cage

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.