Abstract:Density functional theory (DFT) calculations were carried out in this work to systematically investigate the adsorption properties of monolayer black phosphorene (BP) for actinide uranium (U), thorium (Th), and plutonium (Pu) atoms. More specifically, the linear response method was used and the Hubbard U values of 2.97 and 2.61 eV were fitted describing the strong lattice point Coulomb interactions of the U and Pu 5f orbitals, respectively. From the DFT + U calculations, it was demonstrated that the U, Th, and… Show more
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