On the convergence of the electronic structure properties of the fcc americium (001) surface

SURFACE SCIENCE

卷:600

Article

Gao, Da ; Ray, Asok K.

关键词: actinides;    americium;    electronic structure;    surface properties;    density functional theory;   

DOI  :  10.1016/j.susc.2006.08.019

来源: Elsevier

【 摘 要 】

Electronic and magnetic properties of the fee americium (001) 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 fee Am (001) surface properties have been thoroughly examined. The ground state of fee Am (001) surface is found to be anti-ferromagnetic with spin-orbit coupling included (AFM-SO). At the ground state, the magnetic moment of fee Am (001) surface is predicted to be zero. Our current study predicts the semi-infinite surface energy and the work function for fee Am (001) surface at the ground state to be approximately 0.82 J/m(2) and 2.93 eV respectively. In addition, the quantum size effects of surface energy and work function on the fee Am (001) 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 fee Am (001) surface, if the primary quantity of interest is the chemisorption energy. (c) 2006 Elsevier B.V. All rights reserved.

【 授权许可】

Free