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

Abstract

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.

40 double spaced pages, 6 tables, 6 figures

References in corpus (8)

• Improving the Efficiency of FP-LAPW Calculations
• Absence of magnetic moments in plutonium
• Ground State Theory of delta-Pu
• Errors in Hellmann-Feynman Forces due to occupation number broadening, and how they can be corrected
• A Density Functional Study of Atomic Hydrogen Adsorption on Plutonium Layers
• Electronic Structures and Bonding of Oxygen on Plutonium Layers
• A First Principles Electronic Structure Study of Quantum Size Effects in (111) Films of delta-Plutonium
• A Full-Potential-Linearized-Augmented-Plane-Wave Electronic Structure Study of delta-Plutonium and the (001) Surface

Cited by in corpus (4)

• Density functional study of the actinide nitrides
• A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorption on the Relaxed (0001) Surface of Double Hexagonal Close Packed Americium
• Adsorption and dissociation of molecular oxygen on the (0001) surface of double hexagonal close packed americium
• A Relativistic DFT Study of Water Adsorption on delta-Plutonium (111) Surface