Theoretical investigation on the structure, stability and superhalogen properties of OsFn (n = 1–7) species

Density functional investigations on neutral and anionic OsFn species (n = 1–7) have been performed in various spin states. It is revealed that OsFn species are stable in neutral form up to n = 6 but in anions up to n = 7, thus limiting the maximum oxidation state of Os to well established value of +6. Jahn–Teller distortions are seen in OsFn species for n = 4 and 6. The superhalogen properties of OsFn species are explored by their high adiabatic electron affinities for n ≥ 4. The interaction between OsFn superhalogen and an alkali metal atom is demonstrated by considering K and OsF4 which leads to the formation of stable KOsF4 complex. In this complex, the behavior of OsF4 unit is very similar to fluorine, F atom.