An ab initio full potential fully relativistic study of atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of delta-plutonium

Details An ab initio full potential fully relativistic study of atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of delta-plutonium An ab initio full potential fully relativistic study of atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of delta-plutonium

2007-10-26

arxiv.org/abs/0710.4977v1

Phys. Rev. B 75, 195112 (2007)

Physics

Condensed Matter

Strongly Correlated Electrons

40 double spaced pages, 6 tables, 6 figures

Scientific paper

10.1103/PhysRevB.75.195112

Adsorption of carbon, nitrogen, and oxygen on the (111) surface of delta-Plutonium has been studied within the framework of density functional theory using the full-potential linear augmented plane wave plus local basis (FP-LAPW+lo) method. All adatoms prefer to bind at the higher coordinated hollow sites, with the chemisorption energies for C, N, and O being 6.539 eV, 6.714 eV, and 8.2 eV respectively. The work function and the surface Pu magnetic moments respectively increased and decreased in all cases upon chemisorption. The partial charges inside the muffin tins spheres, difference charge density distributions, and the local density of states have been used to analyze the Pu-adatom bond interactions.

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