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

Adam Kiejna; Tomasz Ossowski; Tomasz Pabisiak

doi:10.1103/PhysRevB.85.125414

paper

Surface properties of the clean and Au/Pd covered Fe $_{3}$ O $_{4}$ (111): a DFT and DFT+ $U$ study

arXiv:1112.5827 · doi:10.1103/PhysRevB.85.125414

Abstract

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.

Surface properties of the clean and Au/Pd covered Fe $_{3}$ O $_{4}$ (111): a DFT and DFT+ $U$ study

Abstract

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Surface properties of the clean and Au/Pd covered Fe3​O4​(111): a DFT and DFT+U study

Abstract

References in corpus (5)

Cited by in corpus (8)

Surface properties of the clean and Au/Pd covered Fe $_{3}$ O $_{4}$ (111): a DFT and DFT+ $U$ study