Quantum Size Effects in the Properties of Non-Magnetic Americium-I (0001) Surface: A Hybrid DFT Study

Hybrid density functional theory (HDFT) and a periodic slab model (up to nine layers thick) have been used to study the surface properties and electronic structure of non-magnetic Americium-I (0001) surface. The work function and surface energy of the semi-infinite surface is predicted to 3.45eV and 1.09 J/m$^{2}$ respectively. The surface properties, namely the surface energy, work function, and slab incremental energy exhibit no variations after five layers. A five layer slab is thus predicted to accurately model the adsorbate-induced changes in the surface properties of Americium-I (0001). The electronic structure is in excellent agreement with recent photoemission spectroscopy data. A layer-by-layer examination 5$f$ electron localization using the thickest slab clearly indicates that the 5$f$ electrons are localized on each layer and the nature of the localization is independent of the local geometry indicating that there is no variation in the 5$f$ electron localization at the surface and in the bulk region.