Revisiting The Surface Properties Of Mg(0001) Thin Films And Their Effect On The Adatom Binding Energy And Self-Diffusion

Keywords

Adatom binding energy; Adatom self-diffusion; Magnesium; Quantum-size effects; Stacking fault

Abstract

We perform first-principles calculations of the properties of the Mg(0001) surface of thin films to examine the giant oscillations of surface energy and interlayer relaxation of Mg(0001) films as a function of thickness reported previously. We find that, although overcoming the thin-film limit requires up to 25 layers, properties exclusive to the surface layer are well converged for 18-layer thick films (~ 4.1 nm). Furthermore, the fcc-stacking fault is found to be energetically favorable for the Mg adatom by 15 meV. We also find that the binding energy of the Mg adatom (~ 0.6 eV), well converged for 7-layer films, is significantly weaker than the value reported by previous calculations. In addition, our calculations show small diffusion barriers of 9 meV (hcp to fcc) and 25 meV (fcc to hcp) for the monomer.

Publication Date

1-1-2015

Publication Title

Surface Science

Volume

632

Number of Pages

14-19

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1016/j.susc.2014.09.005

Socpus ID

84907274610 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84907274610

This document is currently not available here.

Share

COinS