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 Fe3βO4β(111) surface. All terminations of the ferrimagnetic
Fe3βO4β(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