Abstract
Structural models were designed and spectral characteristics were computed based on DFT calculations of uranium monoxide clusters (UO)2, (UO)4, (UO)6, and (UO)9. Spectral features that were characteristic of the cluster formation process were identified. The uranium oxidation state was close to 3 in the clusters (UO)2, (UO)4, and (UO)6. The vibrational frequencies decreased monotonically in the sequence (UO)2 → (UO)4 → (UO)6 because of decreasing electron density in each of the UO bonds with the growing complexity of the clusters. The uranium oxidation state was close to 4 in the cluster (UO)9. This led to a strengthening of the bonds and an increase in the frequency of the strongest band in the IR spectrum.
Highlights
Studies during the last decades [1] showed that the monoxide uranium monoxide clusters (UO) can exist along with three previously known uranium oxides in addition to the more complicated species U2O3, U2O5, U3O7, and U4O9
The vibrational frequency for UO monomer was determined for low-temperature matrix isolation in Ar, Kr, and Ne
Quantum-chemical modeling in terms of density-functional theory predicted the existence of stable clusters of UO, the compositions of which included from two to nine monomers
Summary
Structural models were designed and spectral characteristics were computed based on DFT calculations of uranium monoxide clusters (UO), (UO), (UO), and (UO). Spectral features that were characteristic of the cluster formation process were identified. The vibrational frequencies decreased monotonically in the sequence (UO)2 → (UO)4 → (UO) because of decreasing electron density in each of the UO bonds with the growing complexity of the clusters. The uranium oxidation state was close to 4 in the cluster (UO). The uranium oxidation state was close to 4 in the cluster (UO)9 This led to a strengthening of the bonds and an increase in the frequency of the strongest band in the IR spectrum
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