Density Functional Theory Calculation for Electronic Structures of Plutonium Compounds

To understand chemisorption atoms react with Pu atoms in δ phase plutonium from the electronic scale, and propose the anti-corrosion techniques for plutonium metal, electronic structures of PuH₂, PuH₃, PuC, PuN, PuO, β-Pu₂O₃, PuO₂ and PuS compounds were calculated within the framework of LAD+U (Hubbard U parameter represents a correction to Coulomb repulsion interaction) method using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional at the spin-polarized (SP) level. The hybridization and mixing effects of Pu 5f, 6d states with H 1s, C 2p, N 2p, O 2p and S 3p states were analyzed in terms of partial density of states (PDOS). The chemical bonding behaviors of Pu atom with the valence atoms were investigated. The results show that PuH₂ compound has the metallic character, Pu—H bonds in PuH₃ compound, Pu—O bond in PuO compound, Pu—N bond in PuN compound and Pu—S bond in PuS compound are essentially ionic in character. Pu—C bond in PuC compound, Pu—O bond in Pu₂O₃ compound and Pu—O bond in PuO₂ compound are covalent in character, which are in agreement with the obtainable results.