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Adsorption of carbon, nitrogen, and oxygen on the (111) surface ofdelta-Plutonium has been studied within the framework of density functionaltheory using the full-potential linear augmented plane wave plus local basis(FP-LAPW+lo) method. All adatoms prefer to bind at the higher coordinatedhollow 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 Pumagnetic moments respectively increased and decreased in all cases uponchemisorption. The partial charges inside the muffin tins spheres, differencecharge density distributions, and the local density of states have been used toanalyze the Pu-adatom bond interactions.

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