Nowadays, a wide variety of nanocapsules has been characterized and, although the growth processes are not fully understood yet, experimental evidence suggests that alkali metal cations, internal waters and other small ions in solution are fundamental in the stability and ultimate topologies of the nanocapsules. Herein, we present a theoretical study on the electronic structure of a series of diverse uranyl-peroxide nanocapsules, specifically [(UO2)20(O2)30]20- (U20), [(UO2)24(O2)24(OH)24]24- (U24) and [(UO2)28(O2)44]28- (U28). We also shed some light onto the effects of the encapsulated species on their stability, electronic structure and other relevant properties. We have studied the encapsulation of diverse alkali counterions (such as Li+, Na+, K+, Cs+, Ca2+,...), solvent molecules (H2O), and other small molecules (such as SO42-, [(UO2)(OH)4]4-,Ta(O2)4 and Nb(O2)4). Our results will be compared with the latest results from our experimental collaborators.

What do uranyl-peroxide nanocapsules have in their pockets?

247th National Meeting (2014)

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