Superhalogen properties of CuF n clusters

摘要

A first-principles calculation based on gradient corrected density functional theory reveals unusualproperties of a Cu atom interacting with F. Up to six F atoms are bound to a single Cu atom withelectron affinities steadily rising as successive F atoms are attached, reaching a peak value of 7.2 e Vin CUP5. The large energy gaps between the highest occupied and lowest unoccupied molecularorbitals, both in neutral and anionic form, provide further evidence of their stability. These unusualproperties brought about by involvement of inner shell 3d-electrons not only allow CuFn to belongto the class of superhalogens but also show that its valence can exceed the nominal value of 1 and2.