A journey inside the U28 nanocapsule |
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Authors: | Gil Adrià Karhánek David Miró Pere Antonio Mark R Nyman May Bo Carles |
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Institution: | Institute of Chemical Research of Catalonia (ICIQ), Avda. Pa?sos Catalans, 17. 43007 Tarragona, Spain. |
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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. |
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