Structural analysis of oxygen adsorption on Fe(001)

Legg, Keith; Jona, F.; Jepsen, D. W.; Marcus, Paul

doi:10.1088/0022-3719/8/22/002

Cited by 44 publications

(16 citation statements)

References 4 publications

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“…Comparing to experiments, the O−Fe1 and O−Fe2 distances are in good agreement with the experimental studies for 1 ML O p(1 × 1) coverage (2.07 and 2.09 Å). 31 The O−Fe1 and O−Fe2 distances are also in good agreement with earlier theoretical studies, 38,39…”

Section: ■ Calculational Detailssupporting

confidence: 87%

“…This fundamental interest has sparked several experimental and theoretical studies of the O/Fe system. In the mid seventies, from a combination of low-energy electron diffraction (LEED) and layer-KKR calculations, Legg and co-workers were able to verify the Fe(001)–p(1 × 1)O structure, with oxygen atoms occupying the so-called 4-fold hollow sites of the surface. , Some decades later, the electronic structure and magnetism of Fe(001)–p(1 × 1)O was studied with DFT by Huang and Hermanson using the self-consistent localized-orbital (SCLO) method. Around the same time Chubb and Pickett , investigated the Fe(001)–p(1 × 1)O structure relaxation and magnetism using all-electron full-potential LAPW methods, reporting a giant adsorption-induced surface relaxation, that to the authors’ knowledge has not been verified.…”

Section: Introductionmentioning

confidence: 99%

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Sulfur- and Oxygen-Induced Alterations of the Iron (001) Surface Magnetism and Work Function: A Theoretical Study

Hugosson¹,

Cao²,

Seetharaman³

et al. 2013

J. Phys. Chem. C

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The electronic structure and magnetic properties of atomic sulfur and oxygen adsorbed on the iron (001) surface are examined using density functional theory (DFT). The sulfur/oxygen coverage is considered from a quarter of one monolayer (ML) to a full monolayer. The work function change, magnetic properties, and density of states are determined and compared. We find that the work function increases with sulfur coverage in agreement with experiment. We also find that sulfur interacts strongly with the surface layer and that the magnetic moment of the Fe surface decreases as the sulfur coverage increases. In the case of oxygen adsorption, we find that the magnetic moment of the surface Fe atoms instead increases. We show that the difference in surface magnetic moment between sulfur adsorption and oxygen adsorption can be simply explained combining the Slater−Pauling rigid band model linking doccupation and magnetic moment with an electronegativity argument. Moreover, the work function of the Fe surface as a function of oxygen coverage is found to be very sensitive to overlayer arrangement, here seen in the cases of 0.5 ML c(2 × 2) and 0.5 ML p(2 × 1). This is shown to result from large differences in the surface dipole moment change induced by the oxygen adsorption in the two different overlayer arrangements.

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Section: ■ Calculational Detailssupporting

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Sulfur- and Oxygen-Induced Alterations of the Iron (001) Surface Magnetism and Work Function: A Theoretical Study

Hugosson¹,

Cao²,

Seetharaman³

et al. 2013

J. Phys. Chem. C

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“…6 L of oxygen was enough to produce the Fe͑001͒-p͑1 ϫ 1͒O surface, as reported in the literature. [14][15][16] This was checked by monitoring the ratio of the O 510 eV Auger signal to the Fe 703 eV Auger signal as a function of oxygen exposure. A modulation technique was used to acquire the differential conductivity spectra directly by performing STS.…”

Section: Methodsmentioning

confidence: 99%

Electronic structure and spin polarization of theFe(001)−p(1×1)Osurface

et al. 2010

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We present a combined experimental and theoretical study on electronic and magnetic properties of the Fe͑001͒-p͑1 ϫ 1͒O surface. The ordered p͑1 ϫ 1͒ surface is investigated with spin-polarized scanning tunneling microscopy and spectroscopy accompanied by first-principles calculations. The atomic registry of the Fe͑001͒-p͑1 ϫ 1͒O surface was confirmed in real space from the atomically resolved images. Tunneling spectroscopy reveals two oxygen induced features in the local density of states, around −0.7 eV and at the Fermi level, the origin of which is discussed based on first-principles calculations. Due to the hybridization of oxygen p z states with the Fe states near the Fermi level, the spin polarization in tunneling experiments is inverted upon oxygen adsorption.

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“…On the ͑100͒ surface, the stable adsorption site for oxygen is in the fourfold hollows ͑fh͒; on the ͑110͒ surface, it is the longbridge ͑lb͒ position as determined by ab initio calculations, 18,19,37 which are in agreement with experiments. 17,38,39 Hence, the final state for O 2 dissociation are two neighboring lb sites connected via a short-bridge ͑sb͒ site on the ͑110͒ surface, and two neighboring fh sites connected via a bridge ͑br͒ site on the ͑100͒ surface. The initial state was an oxygen molecule with the center of gravity located 4 Å above the sb or br sites, respectively, and with the molecular axis pointing via the final adsorption sites.…”

Section: Computational Detailsmentioning

confidence: 99%

Dissociative adsorption ofO2molecules on O-precovered Fe(110) and Fe(100): Density-functional calculations

2008

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The dissociative adsorption of O 2 molecules on clean and oxygen-precovered Fe͑110͒ and Fe͑100͒ surfaces has been studied from first principles. For the relatively open Fe͑100͒ surface, we find that along the most favorable reaction channel, O 2 dissociation remains a nonactivated process up to almost full monolayer coverage. The differential heat of adsorption decreases only slowly with increasing oxygen precoverage. The potential energy profile for dissociation shows a dip, which is indicative of the formation of a very short-lived nonmagnetic peroxo precursor. On the close packed Fe͑110͒ surface, the differential heat of adsorption begins to decrease already at a modest precoverage. For dissociation on a surface precovered with about 0.44 monolayer of oxygen, a low barrier begins to appear in the entrance channel. In the transition state, the incoming molecule is in a superoxo state with a magnetic moment of 1 B . Our results are discussed in relation to the electronic and magnetic properties of the partially precovered surfaces and to the available experimental results.

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Structural analysis of oxygen adsorption on Fe(001)

Cited by 44 publications

References 4 publications

Sulfur- and Oxygen-Induced Alterations of the Iron (001) Surface Magnetism and Work Function: A Theoretical Study

Sulfur- and Oxygen-Induced Alterations of the Iron (001) Surface Magnetism and Work Function: A Theoretical Study

Electronic structure and spin polarization of theFe(001)−p(1×1)Osurface

Dissociative adsorption ofO2molecules on O-precovered Fe(110) and Fe(100): Density-functional calculations

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