Uranyl-Peroxide Nanocapsules: Electronic Structure and Cation Complexation in [(UO2)20(μ-O2)30]20–
journal contributionposted on 2012-03-19, 00:00 authored by Pere Miro, Carles Bo
The pentagonal K10[(UO2)5(μ-O2)5(C2O4)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 [(UO2)5(μ-O2)5(O2)5]10– and [(UO2)20(μ-O2)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+).