title: A journey inside the U28 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.
authors.affiliation: Institute of Chemical Research of Catalonia (ICIQ), Avda. Països Catalans, 17. 43007 Tarragona, Spain.
authors.forename: Adrià
authors.initials: A
authors.lastname: Gil
authors.forename: David
authors.initials: D
authors.lastname: Karhánek
authors.forename: Pere
authors.initials: P
authors.lastname: Miró
authors.forename: Mark R
authors.initials: MR
authors.lastname: Antonio
authors.forename: May
authors.initials: M
authors.lastname: Nyman
authors.forename: Carles
authors.initials: C
authors.lastname: Bo