Quantum chemical investigations on superhalogen properties of MnFn (n = 1.6) nano-complexes and the consequential possibility of formation of new MnFn–Na salt species

In the present investigation, we report equilibrium geometric structures of MnFn (n = 1.6) nano-complexes obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory utilizing the popular B3LYP (Becke, three-parameter, Lee–Yang–Parr) exchange-correlation functional. The vibrational stability of all the nano-complexes was examined on the basis of vibrational frequencies. The stability of these complexes was further established by examining their HOMO-LUMO gaps and applying the principle of maximum hardness. The superhalogen properties of MnFn nano-complexes have been examined by calculating their electron affinities (EAs). A maximum of six fluorine (F) atoms were allowed to bind to a single manganese (Mn) atom and the resulting increase in EAs with increase in the number of F atoms was studied. The binding energies, HOMO and LUMO of the MnF4–Na complex was calculated in order to perform a case study to determine the stability of the newly predicted MnFn–Na salt species.