LCAO study of the Cu(110)-p(2×1)O surface

Cortona, Pietro; Sapet, Christophe

doi:10.1016/j.susc.2005.04.036

Cited by 5 publications

(9 citation statements)

References 25 publications

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“…The Cu(110)–O surface is anisotropic with Cu–O– chains running along the ⟨001⟩, or y -direction, forming a parallel array in the ⟨11̅0⟩, or x -direction. The electronic structure and chemical bonding of Cu–O– chains have been characterized by angle-resolved photoemission spectroscopy (ARUPS), scanning tunneling microscopy/spectroscopy, optical spectroscopy, and theory. − The surface electronic band dispersions measured by ARUPS and parametrized by a tight binding model portend 1D electronic character along Cu–O– chains in the y -direction, weak coupling both among Cu–O– chains in the x -direction, and to the bulk bands of the substrate. ,− Figure b shows the overlayer structure obtained immediately after dosing ∼1.0 Langmuir of CO at 77 K onto the Cu(110)–O surface. Initially, CO molecules assume a dense disordered structure corresponding to ∼0.5 ML coverage.…”

Section: Resultsmentioning

confidence: 99%

Orthogonal Interactions of CO Molecules on a One-Dimensional Substrate

et al. 2011

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We investigate the chemisorption structure of CO molecules on the quasi-onedimensional Cu(110)-(2 Â 1)-O surface by low-temperature scanning tunneling microscopy and density functional theory. Contrary to flat metal surfaces, where CO molecules adsorb in an upright geometry and interact through repulsive intermolecular interactions, we find the most stable adsorption structure of single CO molecules to be at Cu atoms of substrate CuÀOÀ chains with the CuÀCO unit bent by ∼(45°in two equivalent structures at low coverages. At higher coverages, CO molecules combine in the same structure into highly ordered single-molecule-wide rows perpendicular to the substrate chains in an approximately 8 Â 1 full monolayer structure. Firstprinciples calculations attribute the unprecedented chemisorption behavior of CO molecules to lifting of the host Cu atoms by 1 Å from the surface CuÀOÀ chains, in order to optimize the bonding and reduce the repulsive interactions with the substrate. This structural distortion enables short-range intermolecular dipoleÀdipole attraction and creates orthogonal long-range surface-mediated repulsion leading to unusual self-assembly of CO molecules into coherent nanometer scale molecular grating structures.

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Section: Resultsmentioning

confidence: 99%

Orthogonal Interactions of CO Molecules on a One-Dimensional Substrate

et al. 2011

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“…A large amount of work has been performed in order to understand the surface electronic states of the added row reconstruction, using both experimental methods such as photoemission spectroscopy [195][196][197][198] and theory [198][199][200] . The character of the O-Cu bonding is found to be predominantly ionic, and the surface O(2p) orbitals hybridize strongly with the Cu(3d) states, forming bonding and antibonding linear combinations, with the antibonding bands not having been identified unambiguously yet.…”

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

279

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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“…20,21 As well known, this surface reconstructs according to the added row geometry, forming Cu-O-Cu chains in the ͑001͒ direction. The electronic structure resulting from the calculations was found to agree very well with the experimental data, and it was possible to locate the p y antibonding band of the oxygen, a band whose exact position has been intensively searched in the past.…”

Section: Introductionmentioning

confidence: 95%

Investigation of the surface bands along theX¯−M¯line of the Cu(100) surface

2007

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Recent semiempirical linear combination of atomic orbital method ͑LCAO͒ calculations for the Cu surfaces of low Miller indices have given surface bands which agree very well with the available experimental data. These calculations indicate the existence of various surface states and resonances, in particular, in the s-d band region, which have not yet been experimentally observed. We have checked a part of these predictions by performing angle-resolved photoemission measurements along the X -M direction of the ͑100͒ surface, a direction that, to our knowledge, has not yet been investigated. Most of the predicted surface states and resonances have been actually observed and are in good agreement with the calculations. Furthermore, the calculated effective k-resolved density of states quantitatively reproduces the experimental photoemission spectra, as it results from the comparison that we have done at the high-symmetry points. The results reported in the present paper confirm the predictive ability of LCAO calculations performed with a carefully chosen parameter set and provide experimental evidence of several previously unknown surface states.

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LCAO study of the Cu(110)-p(2×1)O surface

Cited by 5 publications

References 25 publications

Orthogonal Interactions of CO Molecules on a One-Dimensional Substrate

Orthogonal Interactions of CO Molecules on a One-Dimensional Substrate

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

Investigation of the surface bands along theX¯−M¯line of the Cu(100) surface

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