Investigation of superhalogen properties of RhF_n (n = 1-7) clusters using quantum chemical method

摘要

In this paper we have studied the interaction of Rhodium (Rh) atom with Fluorine (F) using density functional theory. Up to seven F atoms are bound to a single Rh atom which results in increase of electron affinities of the given molecule successively, reaching a peak value of 9.05 eV for RhF7. By using HOMO-LUMO gap, molecular orbital analysis, binding energy of these clusters, we examined its stability and reactivity. It is found that energy required for dissociation of F2 molecules are higher than energy required for dissociation of F atoms. The unusual properties are brought about by involvement of inner shell 4d-electrons, which not only allow RhF_n clusters to belong to the class of superhalogens but also show that its valence can exceed the nominal value of 1.