title: Uranyl-peroxide nanocapsules: electronic structure and cation complexation in [(UO2)20(μ-O2)30]20-.
abstract: The pentagonal K(10)[(UO(2))(5)(μ-O(2))(5)(C(2)O(4))(5)] species have been identified as the building blocks of uranyl-peroxide nanocapsules. The computed complexation energies of different alkali cations (Li(+), Na(+), K(+), Rb(+), and Cs(+)) with [(UO(2))(5)(μ-O(2))(5)(O(2))(5)](10-) and [(UO(2))(20)(μ-O(2))(30)](20-) species suggest a strong cation templating effect. In the studied species, the largest complexation energy occurs for the experimentally used alkali cations (Na(+) and K(+)).
authors.affiliation: Institute of Chemical Research of Catalonia (ICIQ), 43007 Tarragona, Spain.
authors.forename: Pere
authors.initials: P
authors.lastname: Miro
authors.forename: Carles
authors.initials: C
authors.lastname: Bo