On the Convergence of the Electronic Structure Properties of the FCC Americium (001) Surface

TL;DR

This study uses advanced density-functional calculations to analyze the electronic and magnetic properties of the fcc Americium (001) surface, revealing its anti-ferromagnetic ground state and surface energy characteristics.

Contribution

It provides a comprehensive analysis of the fcc Am (001) surface properties, including effects of relativistic and theoretical approximations, and assesses quantum size effects up to seven layers.

Findings

Ground state is anti-ferromagnetic with zero magnetic moment.

Surface energy is approximately 0.82 J/m2 and work function is 2.93 eV.

A three-layer model suffices for adsorption studies.

Abstract

Electronic and magnetic properties of the fcc 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 fcc Am (001) surface properties have been thoroughly examined. The ground state of fcc Am (001) surface is found to be anti-ferromagnetic with spin-orbit coupling included (AFM-SO). At the ground state, the magnetic moment of fcc Am (001) surface is predicted to be zero. Our current study predicts the semi-infinite surface energy and the work function for fcc Am (001) 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 (001) surface have been examined up to 7 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 (001) surface, if the primary quantity of interest is the chemisorption energy.