Original Publication Date
The Journal of Chemical Physics
DOI of Original Publication
Date of Submission
Since the discovery of C60 fullerene, considerable efforts have been devoted to find other elements with similar hollow cage structures. However, search for hollow metallic cages with a diameter similar to that of C60 fullerene has been elusive. We describe a procedure for the rational design of metallic cages by suitably choosing their size, composition, and charge state. A 22 karat nanogolden cage with a diameter of about 8.5 Å and consisting of 12 Al and 20 Au atoms is found to be metastable, which can be stabilized by embedding a Mn4 cluster. In contrast to bulk Mn, which is antiferromagnetic, and isolated Mn4 cluster, which is ferromagnetic with a giant magnetic moment of 20μB, the Mn4@Al12Au20 endohedral complex exhibits magnetic bistability with 0μB and 14μB configurations being energetically nearly degenerate. These results, based on density functional theory, open the door to design a novel class of endohedral complexes with possible applications.
Wang, Q., Sun, Q., Jena, P. Stabilizing a 22 karat nanogolden cage. The Journal of Chemical Physics 131, 204501 (2009). Copyright © 2009 AIP Publishing LLC.
Is Part Of
VCU Physics Publications