Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes

The feasibility of having MF₃ (where M = Rh, Ir, Pd, Pt, Ag, Au) supported AlN nanoflakes (AlNF) was investigated through density functional theory based calculations. The thermodynamic analysis reveals that the superhalogen MF₃ molecules can bind with the host AlNF in a thermodynamically favorable way. The nature of interaction in between the metal centers and the host is of partly covalent type whereas the F centers bind with the host in a non-covalent fashion as vindicated by natural bond orbital and atoms-in a-molecule analyses. An ab initio molecular dynamics study carried out at 298 K temperature confirms the stability of the MF₃@AlNF moieties in a dynamical context. The MF₃ guests can reduce the HOMO-LUMO gaps of the host nanoflakes. In general, the MF₃@AlNF complexes can sequestrate polar adsorbates such as CO, NO, and H₂O in a thermodynamically favorable way in most of the cases. An ab initio molecular dynamics calculation illustrates that the MF₃@AlNF can adsorb the chosen representative polar molecules in a more favorable way as compared to the corresponding adsorption scenario in the case of pristine AlNF.