@article{ChohanKoehlerJimenezMelero2017,
  author    = {Urslaan Chohan and Sven P. K. K{\"o}hler and Enrique Jimenez-Melero},
  title     = {Incipient FeO(1 1 1) monolayer formation during O-adsorption on Fe(1 1 0) surface},
  series   = {Computational Materials Science},
  volume    = {134},
  publisher = {Elsevier},
  issn      = {0927-0256},
  doi       = {10.25968/opus-2273},
  url       = {http://nbn-resolving.de/urn:nbn:de:bsz:960-opus4-22739},
  pages     = {109 -- 115},
  year      = {2017},
  abstract  = {The adsorption of O atoms on the Fe(1 1 0) surface has been investigated by density functional theory for increasing degrees of oxygen coverage from 0.25 to 1 monolayer, to follow the evolution of the Osingle bondFe(1 1 0) system into an FeO(1 1 1)-like monolayer. We found that the quasi-threefold site is the most stable adsorption site for all coverages, with adsorption energies of ∼2.8–4.0 eV per O atom. Oxygen adsorption results in surface geometrical changes such as interlayer relaxation and buckling, the latter of which decreases with coverage. The calculated vibrational frequencies range from 265 to 470 cm−1 for the frustrated translational modes and 480–620 cm−1 for the stretching mode, and hence are in good agreement with the experimental values reported for bulk FeO w{\"u}stite. The hybridization of the oxygen 2p and iron 3d orbitals increases with oxygen coverage, and the partial density of states for the Osingle bondFe(1 1 0) system at full coverage resembles the one reported in the literature for bulk FeO. These results at full oxygen coverage point to the incipient formation of an FeO(1 1 1)-like monolayer that would eventually lead to the bulk FeO oxide layer.},
  language  = {en}
}