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Ab initio total energy calculations within the framework of densityfunctional theory have been performed for atomic hydrogen and oxygenchemisorption on the (0001) surface of double hexagonal packed americium usinga full-potential all-electron linearized augmented plane wave plus localorbitals method. Chemisorption energies were optimized with respect to thedistance of the adatom from the relaxed surface for three adsorption sites,namely top, bridge, and hollow hcp sites, the adlayer structure correspondingto coverage of a 0.25 monolayer in all cases. Chemisorption energies werecomputed at the scalar-relativistic level (no spin-orbit coupling NSOC) and atthe fully relativistic level (with spin-orbit coupling SOC). The two-foldbridge adsorption site was found to be the most stable site for O at both theNSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and8.368 eV respectively, while the three-fold hollow hcp adsorption site wasfound to be the most stable site for H with chemisorption energies of 3.136 eVat the NSOC level and 3.217 eV at the SOC level. The respective distances ofthe H and O adatoms from the surface were found to be 1.196 Ang. and 1.164 Ang.Overall our calculations indicate that chemisorption energies in cases with SOCare slightly more stable than the cases with NSOC in the 0.049-0.238 eV range.The work functions and net magnetic moments respectively increased anddecreased in all cases compared with the corresponding quantities of bare dhcpAm (0001) surface. The partial charges inside the muffin-tins, differencecharge density distributions, and the local density of states have been used toanalyze the Am-adatom bond interactions in detail. The implications ofchemisorption on Am 5f electron localization-delocalization are also discussed.

A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorption on the Relaxed (0001) Surface of Double Hexagonal Close Packed Americium