Surface properties of the clean and Au/Pd covered Fe$_3$O$_4$(111): a DFT and DFT+$U$ study

Details Surface properties of the clean and Au/Pd covered Fe$_3$O$_4$(111): a DFT and DFT+$U$ study Surface properties of the clean and Au/Pd covered Fe$_3$O$_4$(111): a DFT and DFT+$U$ study

2011-12-26

arxiv.org/abs/1112.5827v1

Physics

Condensed Matter

Materials Science

Scientific paper

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 Fe$_3$O$_4$(111) surface. All terminations of the ferrimagnetic Fe$_3$O$_4$(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.

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