Since their discovery, uranyl-peroxide nanocapsules have rapidly emerged as a large family of self-assembled capsules. The assembly of different nanocapsules and topologies is highly influenced by the pH and the alkali cations present in solution. In this communication, we have studied all the possible structural isomers of [(UO2)20(O2)30]20- (U20) using density functional theory calculations and explored if different alkali counterions could tune the most stable isomer. This is the first step towards the study of the stability of different isomers in endohedral uranyl-peroxide nanocapsules.

Understanding isomerism in peroxide nanocapsules: Are other isomers possible?

255th National Meeting (2018)

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