Interaction of halomethane CH3Z (Z = F, Cl, Br) with X12Y12 (X = B, Al, Ga & Y = N, P, As) nanocages

Abstract

The feasibility of detecting halomethanes containing CH3F, CH3Cl, and CH3Br onto the exterior surface of inorganic-based nanocages X12Y12 (X = B, Al, Ga, and Y = N, P, As) was investigated using a density functional theory (DFT). All of the configurations, including the pristine halomethanes or nanocages and the gas/nanocage systems, were optimized by B3LYP functional and DEF2-TZVP basis sets. Comparative single point energy calculations were performed using different functional containing B3LYP, M06-2X, ωB97XD, and CAM-B3LYP, together with DEF2-TZVP and DEF2-QZVP. Al12N12, Al12P12, Al12As12 have relatively higher adsorption energies compared with other studied here. Cages with Boron viz. B12N12, B12P12, B12As12 found to have very weak interaction with halomethanes. HOMO-LUMO gap and total density of states (TDOS) plots were analyzed to confirm the kind of interaction nanocages having with halomethanes. The nature of intermolecular interactions was considered by implementing the quantum theory of atoms in molecules (QTAIM). The adsorption of halomethanes onto nanocages was found to be exothermic and hence energetically favorable.