A journey inside the U 28 nanocapsule

Abstract

Anionic uranyl-peroxide U 28 nanocapsules trap cations and other anions inside, whose structures cannot be resolved by X-ray diffraction, owing to crystallographic disorder. DFT calculations enabled the complete characterization of the geometry of these complex systems and also explained the origin of the disorder. The stability of the capsules was strongly influenced by the entrapped cations. Excellent agreement between experiment and theory was also obtained for the electronic character and redox properties. I got U 28 babe: Anionic uranyl-peroxide nanocapsules entrap cations and anions, the structures of which cannot be resolved by X-ray diffraction, due to crystallographic disorder (see figure). By using DFT calculations, these systems were characterized and the origin of the disorder was determined. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.