Original Publication Date
The Journal of Chemical Physics
DOI of Original Publication
Date of Submission
A first-principles calculation based on gradient corrected density functional theory reveals unusual properties of a Cu atom interacting with F. Up to six F atoms are bound to a single Cu atom with electron affinities steadily rising as successive F atoms are attached, reaching a peak value of 7.2 eV in CuF5. The large energy gaps between the highest occupied and lowest unoccupied molecular orbitals, both in neutral and anionic form, provide further evidence of their stability. These unusual properties brought about by involvement of inner shell 3d-electrons not only allow CuFn to belong to the class of superhalogens but also show that its valence can exceed the nominal value of 1 and 2.
Wang, Q., Sun, Q., Jena, P. Superhalogen properties of CuFn clusters. The Journal of Chemical Physics 131, 124301 (2009). Copyright © 2009 AIP Publishing LLC.
Is Part Of
VCU Physics Publications