First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen

Landmann, M.; Rauls, E.; Schmidt, Wolf Gero

doi:10.1103/physrevb.79.045412

Cited by 36 publications

(50 citation statements)

References 56 publications

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“…1), [27] similar to the binding geometry for O on Au(111). [28,29] At higher O coverage, the formation of anti-symmetric chain-like structures are predicted (Fig.…”

Section: Introductionmentioning

confidence: 74%

“…In the reconstruction, the total amount of Au-Au bonds is unchanged compared to the ideal surface but the total energy is reduced by redistributing them into a richer variety of coordination numbers. [47,48] Relativistic effects are important in Au [27,49] but not Ag, and the stability of the Au reconstruction has been explained by overall contraction of the s electrons and their enhanced extension into the vacuum at the surface, both of which allow a larger d-orbital overlap between metal atoms. [48,50,51] When exposing Ag(110) to dioxygen at T>200 K, [52,53] For sufficiently high coverage, the non-random distribution of the O chains becomes apparent.…”

Section: Figure 4: Two-o Relaxed Structure Together With Charge Densimentioning

confidence: 99%

“…At low coverage, the oxygen species do not induce strong surface reconstruction and they are reactive for CO oxidation, which makes this system amenable to studying oxidation reactions on gold at the atomic scale using STM. [27,30] …”

Section: Introductionmentioning

confidence: 99%

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Direct visualization of quasi-ordered oxygen chain structures on Au(110)-(1 × 2)

et al. 2016

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The Au(110) surface offers unique advantages for atomically-resolved model studies of catalytic oxidation processes on gold. We investigate the adsorption of oxygen on Au(110) using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) methods. We identify the typical (empty-states) STM contrast resulting from adsorbed oxygen as atomic-sized dark features of electronic origin. DFT-based image simulations confirm that chemisorbed oxygen is generally detected indirectly, from the binding-induced electronic structure modification of gold. STM images show that adsorption occurs without affecting the general structure of the pristine Au(110) missing-row reconstruction. The tendency to form onedimensional structures is observed already at low coverage (<0.05ML), with oxygen adsorbing on alternate sides of the reconstruction ridges. Consistently, calculations yield preferred adsorption on the (111) facets of the reconstruction, on a 3-fold coordination site, with increased stability when adsorbed in chains. Gold atoms with two oxygen neighbors exhibit enhanced electronic hybridization with the O states. Finally, the species observed are reactive to CO oxidation at 200K and desorption of CO 2 leaves a clean and ordered gold surface.2

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“…1), [27] similar to the binding geometry for O on Au(111). [28,29] At higher O coverage, the formation of anti-symmetric chain-like structures are predicted (Fig.…”

Section: Introductionmentioning

confidence: 74%

Section: Figure 4: Two-o Relaxed Structure Together With Charge Densimentioning

confidence: 99%

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Direct visualization of quasi-ordered oxygen chain structures on Au(110)-(1 × 2)

et al. 2016

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“…Bulk Au(110) is well known for its 2 × 1 (or sometimes 3 × 1) missing row reconstruction, a feature preserved in heteroepitaxy on well-matched fcc(110) substrates (25,26). DFT predicts similar 2 × 1 and 3 × 1 energies, actually with 3 × 1 slightly lower ignoring entropy contributions (27). In contrast, Ag(110) does not display such reconstructions.…”

Section: Au On Nial(110) and Comparison With Ag On Nial(110)mentioning

confidence: 95%

Self-assembly of metal nanostructures on binary alloy surfaces

Duguet

Han²,

Yuen

et al. 2010

Proc. Natl. Acad. Sci. U.S.A.

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Deposition of metals on binary alloy surfaces offers new possibilities for guiding the formation of functional metal nanostructures. This idea is explored with scanning tunneling microscopy studies and atomistic-level analysis and modeling of nonequilibrium island formation. For Au/NiAl(110), complex monolayer structures are found and compared with the simple fcc(110) bilayer structure recently observed for Ag/NiAl(110). We also consider a more complex codeposition system, ðNi þ AlÞ∕NiAlð110Þ, which offers the opportunity for fundamental studies of self-growth of alloys including deviations for equilibrium ordering. A general multisite lattice-gas model framework enables analysis of structure selection and morphological evolution in these systems.S elf-assembly involves the autonomous organization of components into structures (1). This process requires mobility of aggregating components, and usually occurs on smooth surfaces or in fluids. Some degree of relaxation in the aggregated state is typically also operative. Self-assembly can be manifested in either complex equilibrium structures, e.g., reflecting competing interactions, or in far-from-equilibrium growth structures (1). The latter can be very different and more diverse than the equilibrium forms (2). Significantly, self-assembly provides a practical strategy for creating ensembles of nanostructures with unique size and shape dependent properties, a central goal of nanotechnology.A broad range of systems self-assemble, spanning hard and soft matter, with a wide variety of interactions and component sizes. We consider the formation of metal nanostructures motivated by applications ranging from catalysis to plasmonics (3-5). Our specific focus is vapor deposition of metal atoms on single-crystal metal surfaces under the well controlled conditions of ultrahigh vacuum (UHV). This process leads to the self-assembly of metal nanostructures and growth of epitaxial metal films. Here, the nonaggregated components are rapidly diffusing adsorbed atoms (adatoms) which assemble into islands. Relaxation in the aggregated state can be achieved via diffusion of adatoms along island edges or via detachment-reattachment. Understanding these processes on the atomic scale facilitates guided formation of functional nanostructures with tailored morphologies and (for alloys) compositions. Ideally, control over formation allows tuning of desired properties, e.g., for heterogeneous catalysis (6).Despite the complexity of self-assembly processes, significant advances are being made in the development of predictive models even in soft material systems (7). Our focus on epitaxial growth on perfect single-crystal surfaces (hard materials) under UHV has a special advantage in facilitating extremely detailed and realistic atomistic-level modeling. Localization of adatoms to a periodic array of adsorption sites enables the use of lattice-gas (LG) models for which nonequilibrium evolution can be efficiently analyzed on the appropriate time-and length-scales via kinetic Monte Carlo (KMC)...

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“…47]. To overcome the high dissociation barrier [67,68] for O 2 , different methods have been used for stabilizing oxygen atoms on gold (atomic O sources [69], thermal dissociation [70], oxygen-ion sputtering [71], microwave discharge [72], electron bombardment of physisorbed layers of oxygen [73,74] and the usage of reactive molecules such as NO 2 [60] or O 3 [57,59,75,76]). …”

Section: Introductionmentioning

confidence: 99%

O2 dissociation in Na-modified gold ultrathin layer on Cu(111)

Politanoa

Chiarello

2010

Gold Bull

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High-resolution electron energy loss spectroscopy has been used to investigate the catalytic properties of Na-doped Au monolayer grown on Cu(111). The presence of Na atoms allows the dissociation of oxygen molecules and the stabilization of atomic oxygen. The strong reduction of the dissociation barrier for O 2 promoted by Na could readily favor many surface chemical reactions, due to the key role of atomic oxygen in many oxidation processes catalyzed by gold.

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First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen

Cited by 36 publications

References 56 publications

Direct visualization of quasi-ordered oxygen chain structures on Au(110)-(1 × 2)

Direct visualization of quasi-ordered oxygen chain structures on Au(110)-(1 × 2)

Self-assembly of metal nanostructures on binary alloy surfaces

O2 dissociation in Na-modified gold ultrathin layer on Cu(111)

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