Role of oxygen in Cu(1 1 0) surface restructuring in the vicinity of step edges

Li, Liang; Cai, Na; Saidi, Wissam A.; Zhou, Guangwen

doi:10.1016/j.cplett.2014.08.050

Cited by 16 publications

(15 citation statements)

References 46 publications

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“…The chains start forming above 70 K but do not fully organize until ∼ 200 K 162 . 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)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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Section: Cu(110)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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“…An estimated 137 quadrillion (10 15 ) Joule of energy are lost yearly due to high-temperature corrosion problems 6 . Although the oxidation reaction of metal surfaces is highly complicated, different elementary processes, many of which are coupled, are involved from the onset of reaction.One good example for the metal oxidation study is the low-miller index surfaces of copper [7][8][9][10][11][12][13] . Recent studies using modern electron microscopy (EM) have revealed that the initial stages of Cu oxidation bear a striking resemblance to heteroepitaxial film growth where interfacial strain is the key factor in thin film growth and determines the shape of the oxide nano-island [14][15][16][17][18][19] .…”

mentioning

confidence: 99%

Step-Edge Directed Metal Oxidation

Zhu

Saidi

Yang

2016

J. Phys. Chem. Lett.

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Metal surface oxidation is governed by surface mass transport processes. Realistic surfaces have many defects such as step edges, which often dictate the oxide growth dynamics and result in novel oxide nanostructures. Here we present a comprehensive and systematic study of the oxidation of stepped (100), (110) and (111) Cu surfaces using a multiscale approach employing density functional theory (DFT) and reactive force field molecular dynamics (MD) simulations. We show that the early stages of oxidation of these stepped surfaces can be qualitatively understood from the potential energy surface of single oxygen adatoms, namely, adsorption energies and Ehrlich-Schwöbel barriers. These DFT predictions are then validated using classical MD simulations with a newly optimized ReaxFF force field. In turn, we show that the DFT results can be explained using a simple bond-counting argument that makes our results general and transferable to other metal surfaces.

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“…Steps are assumed to be the source of Cu adatoms for the oxygen-chemisorption induced (2 × 1) phase formation. [20][21][22] Cu-O chain formation was the mechanism by which atomic oxygen was able to combine with Cu adatoms detaching from step edges and diffusing on the surface. Other experiments found that the ejection of Cu atoms from terraces was also a route for Cu adatom formation.…”

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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Role of oxygen in Cu(1 1 0) surface restructuring in the vicinity of step edges

Cited by 16 publications

References 46 publications

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

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

Step-Edge Directed Metal Oxidation

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

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