title: Stabilizing a 22 karat nanogolden cage.
abstract: Since the discovery of C(60) 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 C(60) 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 A and consisting of 12 Al and 20 Au atoms is found to be metastable, which can be stabilized by embedding a Mn(4) cluster. In contrast to bulk Mn, which is antiferromagnetic, and isolated Mn(4) cluster, which is ferromagnetic with a giant magnetic moment of 20mu(B), the Mn(4)@Al(12)Au(20) endohedral complex exhibits magnetic bistability with 0mu(B) and 14mu(B) 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.
authors: Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284, USA.
authors: Q
authors: Q
authors: Wang
authors: Q
authors: Q
authors: Sun
authors: P
authors: P
authors: Jena