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Electronic Structure And Dynamics Of Uranyl-Peroxide Species, Ethan T. Hare
Electronic Structure And Dynamics Of Uranyl-Peroxide Species, Ethan T. Hare
Honors Thesis
Uranyl-peroxide nanocapsules are a unique family of self-assembled actinide species. Uranyl ions rapidly self-assemble in basic peroxidic media through a myriad of reactions to coalesce into a single nanocapsule that includes both peroxide and hydroxide bridging groups between the uranyl moieties. A wide variety of capsules can be formed, and it has been proposed that square and pentagonal building blocks assemble prior to nanocapsule formation. We have studied the speciation of the pentagonal 2) uranyl-peroxide nanocapsule building blocks using density functional theory calculations. We predicted the most favorable speciation pathways for the self-assembly of the building blocks prior to cluster …