title: Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes.
abstract: 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 MF3molecules 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 MF3guests 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.
authors: Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology, Kharagpur, 721302, West Bengal, India.
authors: Debdutta
authors: D
authors: Chakraborty
authors: Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology, Kharagpur, 721302, West Bengal, India. pkc@chem.iitkgp.ernet.in.
authors: Pratim Kumar
authors: PK
authors: Chattaraj
keywords: AlN nanoflake; Gas adsorption; Kinetic stability; Partially covalent interaction; Superhalogen