On the convergence of the electronic structure properties of the fcc americium (0 0 1) surface

Electronic and magnetic properties of the fcc americium (0 0 1) surface have been investigated via full-potential all-electron density-functional electronic structure calculations at both scalar and fully relativistic levels. Effects of various theoretical approximations on the fcc Am (0 0 1) surface properties have been thoroughly examined. The ground state of fcc Am (0 0 1) surface is found to be anti-ferromagnetic with spin–orbit coupling included (AFM-SO). At the ground state, the magnetic moment of fcc Am (0 0 1) surface is predicted to be zero. Our current study predicts the semi-infinite surface energy and the work function for fcc Am (0 0 1) surface at the ground state to be approximately 0.82 J/m2 and 2.93 eV respectively. In addition, the quantum size effects of surface energy and work function on the fcc Am (0 0 1) surface have been examined up to seven layers at various theoretical levels. Results indicate that a three layer film surface model may be sufficient for future atomic and molecular adsorption studies on the fcc Am (0 0 1) surface, if the primary quantity of interest is the chemisorption energy.