Superhalogen properties of CuFn clusters

Authors

Q. Wang, Virginia Commonwealth University
Q. Sun, Peking University
P. Jena, Virginia Commonwealth UniversityFollow

Document Type

Article

Original Publication Date

2009

Journal/Book/Conference Title

The Journal of Chemical Physics

Volume

131

Issue

12

DOI of Original Publication

10.1063/1.3236576

Comments

Originally published at http://dx.doi.org/10.1063/1.3236576

Date of Submission

October 2015

Abstract

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.

Rights

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