The spin-density functional theory (DFT) and DFT+U with Hubbard U term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the Fe3O4(111) surface. All terminations of the ferrimagnetic Fe3O4(111) surface exhibit very large (up to 90%) relaxations of the first four interlayer distances, decreasing with the oxide layer depth. Our calculations predict the iron terminated surface to be most stable in a wide range of the accessible values of the oxygen chemical potential. The adsorption of Au and Pd on two stable Fe- and O-terminated surfaces is studied. Our results show that Pd binds stronger than Au both to the Fe- and O-terminated surface. DFT+U gives stronger bonding than DFT. The bonding of both adsorbates to the O-terminated magnetite surface is by 1.5-2.5 eV stronger than to the Fe-terminated surface.
@article{arxiv.1112.5827,
title = {Surface properties of the clean and Au/Pd covered Fe$_3$O$_4$(111): a DFT and DFT+$U$ study},
author = {Adam Kiejna and Tomasz Ossowski and Tomasz Pabisiak},
journal= {arXiv preprint arXiv:1112.5827},
year = {2015}
}