Oxygen adsorption on Fe(110) surface revisited

Ossowski, Tomasz; Kiejna, A.

doi:10.1016/j.susc.2015.03.001

Cited by 44 publications

(43 citation statements)

References 41 publications

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“…In the case of a higher coverage of 0.66, the adsorption of oxygen at the 3-fold hollow sites must also be allowed. 22 Again, the geometrical models of the adsorption structures were verified using a DFT calculation, in which the adsorption geometries were modeled in the experimentally found (3 × 2) unit cell with a coverage of 2/3. All possible geometries with oxygen at lb and th sites were considered, and independently of the initial configurations, all oxygen atoms relaxed to th sites.…”

Section: ■ Resultsmentioning

confidence: 99%

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Oxygen Adsorption on the Fe(110) Surface: The Old System – New Structures

et al. 2016

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Adsorption of oxygen on the (110) surface of epitaxial iron films on tungsten (110) was studied using lowenergy electron diffraction (LEED), low-energy electron microscopy (LEEM), and Auger electron spectroscopy within an exposure range of 0−300 Langmuir (L). Selected oxygen adsorption structures on Fe(110) reported in the literature were critically compared and revised in reference to the present study. The initial adsorption of 1/4 oxygen monolayer resulting in the commonly observed (2 × 2) structure was followed by a structure that was frequently termed as (3 × 1). Its complex LEED pattern was ultimately resolved and interpreted as originating from two structural domains of a large oblique unit cell (eight times larger than the substrate unit cell) and 3/8 oxygen coverage. A new (3 × 2) structure was identified at a coverage of 2/3. The domain interpretation of last two structures was verified by LEEM and confirmed by density functional theory calculations. The onset of oxygen−iron bonding formation was recognized by the change in the symmetry of the LEED pattern and the shape of the iron AES signal. Finally, the formation of an iron oxide FeO(111) monolayer was evidenced at the oxygen exposure of ∼300 L.

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Section: ■ Resultsmentioning

confidence: 99%

“…The positions of all atoms in the supercells were fully relaxed and optimized until the forces on each atom were <0.01 eV/Å. Other computational details are the same as in ref 22. The most stable structure was selected by the calculation of the adsorption energy defined as …”

Section: Basismentioning

confidence: 99%

Oxygen Adsorption on the Fe(110) Surface: The Old System – New Structures

et al. 2016

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“…They did not comment upon this discrepancy beyond stating it is "not stable", though this instability indicates that the oxygen atoms do not reside at the lb site at the highest coverage. Ossowski and Kiejna, however, indicated that for all coverages, the 3f site is most stable, with a small energy difference at low coverages between the lb and 3f sites [34]. Most recently, Freindl et al…”

Section: Introductionmentioning

confidence: 97%

“…They deduced that O atoms adsorb at long-bridge (lb) sites for low exposure, with a single vibration at around 500 cm Theoretical calculations using density functional theory (DFT) of the adsorption of O atoms on the Fe(110) surface were first reported in the early 2000s. These DFT studies primarily investigated the (2×2), (3×1) and (1×1) geometries [29][30][31][32][33][34][35]. There is consensus in the literature regarding the adsorption energy, which linearly increased from ~1.40 eV to 3.50 eV per O atom from low to high coverage [30,34].…”

Section: Introductionmentioning

confidence: 99%

“…These DFT studies primarily investigated the (2×2), (3×1) and (1×1) geometries [29][30][31][32][33][34][35]. There is consensus in the literature regarding the adsorption energy, which linearly increased from ~1.40 eV to 3.50 eV per O atom from low to high coverage [30,34]. However, there is disagreement regarding the stability of the four high symmetry adsorption sites (see Fig.…”

Section: Introductionmentioning

confidence: 99%

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Incipient FeO(1 1 1) monolayer formation during O-adsorption on Fe(1 1 0) surface

Chohan

Koehler

Jimenez-Melero

2017

Computational Materials Science

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The adsorption of O atoms on the Fe(110) 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 O-Fe(110) system into an FeO(111)-like monolayer. We found that the quasi-threefold site is the most stable adsorption site for all coverages, with adsorption energies of ~2.8 to 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 265-470 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 wüstite. The hybridization of the oxygen 2p and iron 3d orbitals increases with oxygen coverage, and the partial density of states for the O-Fe(110) 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(111)-like monolayer that would eventually lead to the bulk FeO oxide layer.

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