Oxygen adsorption on Cu(100): First-principles pseudopotential calculations

Alatalo, M.; Jaatinen, Sampsa; Salo, Petri; Laasonen, Kari

doi:10.1103/physrevb.70.245417

Cited by 55 publications

(50 citation statements)

References 34 publications

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“…40 This result indicates that the mobility of a copper adatom near the missing row is similar to that on the clean and c(2×2) oxygen-covered Cu(100) surfaces. The c(2×2) phase can thus play an important role as a copper diffusion channel, consistent with the experimental findings of Lahtonen et al…”

Section: B Copper Atom Diffusionsupporting

confidence: 64%

Energetics and kinetics of thec(2×2) to (22×
Lee
¹
,
McGaughey
²

2011
Phys. Rev. B
19
0
4
0
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Section: B Copper Atom Diffusionsupporting

confidence: 64%

Energetics and kinetics of thec(2×2) to (22×
Lee
¹
,
McGaughey
²

2011
Phys. Rev. B
19
0
4
0
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“…However, the limiting factor for the oxidation of Cu (100) is the dissociation and on-surface diffusion of the oxygen molecule. The dissociation of the oxygen molecule, although almost barrierless on the clean Cu(100) 124 , is blocked by the on-surface oxygen on the reconstructed surface 248 , and requires the diffusion of the oxygen molecule towards either a high-Cu concentration area 153 or vacancies and surface defects 249,250 where the dissociation barrier is lower. Diffusion of O and Cu atoms on the MR reconstructed surface is slow, having barriers of 1.4 eV for oxygen and 2.0 eV for Cu 153 .…”

Section: Oxide Nano-islands: Cu(100)mentioning

confidence: 99%

“…At low temperatures (up to 100 K) and low coverage (∼ 0.1 monolayers, ML, defined as one adsorbed oxygen atom for every surface copper atom) experimental and computational evidence has shown that incident oxygen molecules dissociate with the oxygen atoms adsorbing at the hollow site [123][124][125][126][127][128] . These dissociated oxygen atoms stabilize chemisorption of further incoming oxygen molecules at higher coverages [129][130][131][132] .…”

Section: Cu(100)mentioning

confidence: 99%

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

Gattinoni

Michaelides

2015

Surface Science Reports

270

258

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The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that have led to significant advances in our atomic-level understanding of copper oxide, one of the most studied and better understood metal oxides. We show that a good atomistic understanding of the physical characteristics of cuprous (Cu 2 O) and cupric (CuO) oxide and of some key processes of their formation has been obtained. Indeed, the growth of the oxide has been proven to be epitaxial with the surface and to proceed, in most cases, through the formation of oxide nano-islands which, with continuous oxygen exposure, grow and eventually coalesce. We also show how electronic structure calculations have become increasingly useful in helping to characterise the structures and energetics of various Cu oxide surfaces. However a number of challenges remain. For example, it is not clear under which conditions the oxidation of copper in air at room temperature (known as native oxidation) leads to the formation of a cuprous oxide film only, or also of a cupric overlayer. Moreover, the atomistic details of the nucleation of the oxide islands are still unknown. We close our review with a perspective on future work and discuss how recent advances in experimental techniques, bringing greater temporal and spatial resolution, along with improvements in the accuracy, realism and timescales achievable with computational approaches make it possible for these questions to be answered in the near future.

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“…27 Additionally, copper diffusion has a low-energy barrier 56 and thus a copper vacancy induced by diffusion is a low-energy event. To test the effects of copper and/or oxygen vacancies on the stability of the missing-row reconstructed surface, we also investigate the MRR with additional copper and/or oxygen vacancies [see Figs Table II…”

Section: Variation On Mrr With Oxygen Adatom Penetration and Defectmentioning

confidence: 99%

Ab initioatomistic thermodynamics study of the early stages of Cu(100) oxidation

Saidi

Lee

et al. 2012

Phys. Rev. B

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Using an ab initio atomistic thermodynamics framework, we identify the stable surface structures during the early stages of Cu(100) oxidation at finite temperature and pressure conditions. We predict the clean surface, the 0.25 monolayer oxygen-covered surface, and the missing-row reconstruction as thermodynamically stable structures in range of 100-1000 K and 10 −15 -10 5 atm, consistent with previous experimental and theoretical results. We also investigate the thermodynamic stabilities of possible precursors to Cu 2 O formation including missing-row reconstruction structures that include extra on-or subsurface oxygen atoms as well as boundary phases formed from two missing-row nanodomains. While these structures are not predicted to be thermodynamically stable for oxygen chemical potentials below the nucleation limit of Cu 2 O, they are likely to exist due to kinetic hindrance.

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Oxygen adsorption on Cu(100): First-principles pseudopotential calculations

Cited by 55 publications

References 34 publications

Energetics and kinetics of thec(2×2) to (22×
Lee
¹
,
McGaughey
²

2011
Phys. Rev. B
19
0
4
0
View full text Add to dashboard Cite

Energetics and kinetics of thec(2×2) to (22×
Lee
¹
,
McGaughey
²

2011
Phys. Rev. B
19
0
4
0
View full text Add to dashboard Cite

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

Ab initioatomistic thermodynamics study of the early stages of Cu(100) oxidation

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Oxygen adsorption on Cu(100): First-principles pseudopotential calculations

Cited by 55 publications

References 34 publications

Energetics and kinetics of thec(2×2) to (22×Lee1, McGaughey2 2011Phys. Rev. B19040View full textAdd to dashboardCite

Energetics and kinetics of thec(2×2) to (22×Lee1, McGaughey2 2011Phys. Rev. B19040View full textAdd to dashboardCite

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

Ab initioatomistic thermodynamics study of the early stages of Cu(100) oxidation

Contact Info

Product

Resources

About

Energetics and kinetics of thec(2×2) to (22×
Lee
¹
,
McGaughey
²

2011
Phys. Rev. B
19
0
4
0
View full text Add to dashboard Cite

Energetics and kinetics of thec(2×2) to (22×
Lee
¹
,
McGaughey
²

2011
Phys. Rev. B
19
0
4
0
View full text Add to dashboard Cite