A Journey inside the U28 Nanocapsule

作者：Gil Adria; Karhanek David; Miro Pere; Antonio Mark R; Nyman May^*; Bo Carles

来源：Chemistry - A European Journal, 2012, 18(27): 8340-8346.

DOI：10.1002/chem.201200801

• density functional calculations
• electronic structure
• nanostructures
• poly(peroxometalate)s
• uranium

Anionic uranylperoxide U28 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.

• 出版日期2012-7