DFT STUDY OF COFn(n = 1-6) NANO CLUSTERS: AN INVESTIGATION OF SUPERHALOGEN PROPERTIES
Superhalogen properties of CoFn (n = 1 - 6) clusters have been investigated using density functional theory. These calculations reveal the unusual properties of a Cobalt (Co) atom interacting with fluorine (F) atoms. Up to six F atoms are bound to a single Co atom, which results in increase of electron affinities as successive fluorine atoms are attached, reaching a peak value of 7.43 eV for CoF5 . The large HOMO–LUMO energy gap, both in neutral and anionic form, further provide evidence of their stability. These unusual properties brought about by involvement of inner shell 3d-electrons, which not only allow CoFn (n = 1 - 6) clusters to belong to the class of superhalogens but also show that its valence can exceed the nominal value of 2 or 3.