First principles calculation of oxygen adsorption and reconstruction of Cu(110) surface

Liem, Steven Y.; Kresse, Georg; Clarke, J. H. R.

doi:10.1016/s0039-6028(98)00591-3

Cited by 83 publications

(69 citation statements)

References 52 publications

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“…7͒. Similar to our results, Liem et al 35 reported that at low coverage of oxygen on the Cu͑110͒ surface the most favorable adsorption site of the additional oxygen atom is not the hollow site ͑high-symmetry fourfold coordination͒. Instead, the equilibrium position corresponds to a pseudo-threefold-coordinated adsorption site.…”

Section: High Formate Coverage On Oxygen-precovered Cu(110) Surfacesupporting

confidence: 90%

“…35 In this case, four configurations are possible. One contains both molecules in the bridge position and another one has both molecules in the top position.…”

Section: High Formate Coverage On Oxygen-precovered Cu(110) Surfacementioning

confidence: 99%

“…In Table VIII u O 33 ͒ are in good agreement with experimental results and theoretical calculations of the oxygen-precovered Cu͑110͒ surface. 35,38,[43][44][45][46][47] The O 33 position is slightly above the first layer of copper atoms ͑see Fig. 7͒.…”

Section: High Formate Coverage On Oxygen-precovered Cu(110) Surfacementioning

confidence: 99%

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Density-functional theory study on the arrangement of adsorbed formate molecules on Cu(110)

2007

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The interaction of formate molecules with the Cu͑110͒ surface is investigated using density-functional theory calculations. We find that in the most stable structures for low and high coverage, the formate molecules are sitting perpendicular to the Cu͑110͒ surface, and they are adsorbed in a bridge position, i.e., the O u C u O group forms a bridge between two Cu atoms. Other tested configurations are less stable by at least 0.45 eV per formate molecule. In the case of an oxygen-precovered Cu͑110͒ surface with high formate coverage ͓two molecules in a ͑2 ϫ 2͒ unit cell͔ we find a very similar adsorption geometry. We find an attractive interaction between adsorbed formate molecules on the copper surface. Our results are consistent with experimental results by scanning tunneling microscopy and photoelectron diffraction.

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Section: High Formate Coverage On Oxygen-precovered Cu(110) Surfacesupporting

confidence: 90%

“…35 In this case, four configurations are possible. One contains both molecules in the bridge position and another one has both molecules in the top position.…”

Section: High Formate Coverage On Oxygen-precovered Cu(110) Surfacementioning

confidence: 99%

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Density-functional theory study on the arrangement of adsorbed formate molecules on Cu(110)

2007

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“…They are formed from mobile chemisorbed O atoms and Cu adatoms which leave from step edges and diffuse across the terraces 138,162,[174][175][176][177][178] . The experimental barrier calculated for the formation of these strings, 0.22±0.01 eV 179 , is close to the DFT-calculated barriers for Cu (0.25 eV) and O (0.15 eV) diffusion 180 .…”

Section: Cu(110)supporting

confidence: 78%

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

Gattinoni

Michaelides

2015

Surface Science Reports

273

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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“…[1][2][3][4][5][6] It is clear that oxygen adsorbs dissociatively on the Cu(110) surface at room temperature. [7][8][9] Atomic oxygen forms two stable reconstructions [10][11][12][13][14][15][16][17][18][19] by combing with Cu adatoms: an "added-row" (2 × 1)-O structure with a θ = 0.5 oxygen coverage and a c(6 × 2) structure with a θ = 2/3 oxygen coverage.…”

mentioning

confidence: 99%

Communication: Calculations of the (2 × 1)-O reconstruction kinetics on Cu(110)

Lian

Xiao

Liu

et al. 2017

The Journal of Chemical Physics

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Density functional theory calculations are used to study the elementary processes of the formation of the (2 × 1)-O reconstruction on the Cu(110) surface. The (2 × 1)-O reconstruction requires additional Cu atoms to form Cu–O rows on top of the surface. Both terrace and step sites are considered as the source of Cu adatoms. On terraces, adsorbed oxygen induces the ejection of Cu atoms to form –O–Cu–O– units, leaving Cu vacancies behind. The barrier for subsequent unit growth, however, is prohibitively high. Cu(110) step sites are also considered as a source of Cu atoms. Dissociated oxygen triggers the formation of stable Cu–O chains along the [001] step edges. This process, however, blocks the diffusion of Cu atoms so that it is not a viable mechanism for the (2 × 1)-O reconstruction. Oxygen adsorption on the [11¯0] edges also allows the nucleation of [001] oriented Cu–O rows. The short Cu–O rows act as diffusion channels for Cu atoms that detach from the step, which append to the end of the Cu–O chains. Our calculations of the formation of the (2 × 1)-O phase on Cu(110) provide a mechanistic description of the experimentally observed reconstruction.

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First principles calculation of oxygen adsorption and reconstruction of Cu(110) surface

Cited by 83 publications

References 52 publications

Density-functional theory study on the arrangement of adsorbed formate molecules on Cu(110)

Density-functional theory study on the arrangement of adsorbed formate molecules on Cu(110)

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

Communication: Calculations of the (2 × 1)-O reconstruction kinetics on Cu(110)

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