In this work, we reoptimize several parameters of the Cooper–Rushton–Grimes interatomic potential which is then used to systematically determine structural, energetic and elastic properties of (U,Am)O2−x oxides as well as their melting temperature.
A combination of first-principles calculations and cluster expansion method is used to study ordering of oxygen vacancies in PuO2−x and AmO2−x.
The DFT+DMFT calculation shows that both Pu and Am 5f electrons exhibit coexistence of localized and itinerant regimes. Admixture of 5fn configurations, c–f hybridization, and dual 5f electrons yield mixed-valence states and many-body quasi-particle multiplets.
The nuclear waste problem is one of the main interests of rare earth and actinide element chemistry. Here we present the analysis of frontier orbitals and bonding energy of actinide-organic complexes through four-component relativistic calculations.
We investigated the global-minimum structures, bonding interactions, and solvation behaviors of An(H2O)n3+ (An = Am3+, Cm3+; n = 1–20) using DFT, and large Am(H2O)n3+ clusters (n = 50–600) at the force field level.