Self-organization of S adatoms on Au(111): √3R30° rows at low coverage

Walen, Holly; Liu, Da‐Jiang; Oh, Junepyo; Lim, Hyunseob; Evans, James W.; Kim, Yousoo; Thiel, Patricia A.

doi:10.1063/1.4922929

Cited by 39 publications

(86 citation statements)

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“…It was found out that electronegative adsorbates (S, O, ClO − 4 ) induce compressive stress compensating for the tensile stress on the clean Au(111) surface. In particular, adsorption of sulfur was found to lift reconstruction completely [25,26]. Adsorption of oxygen resulted in disappearance of elbows of the herringbone reconstruction persisting the soliton walls [25].…”

Section: Resultsmentioning

confidence: 99%

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Self-ordered nanoporous lattice formed by chlorine atoms on Au(111)

et al. 2016

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A self-ordered nanoporous lattice formed by individual chlorine atoms on the Au(111) surface has been studied with low-temperature scanning tunneling microscopy, low-energy electron diffraction, and density functional theory calculations. We have found out that room-temperature adsorption of 0.09-0.30 monolayers of chlorine on Au(111) followed by cooling below 110 K results in the spontaneous formation of a nanoporous quasihexagonal structure with a periodicity of 25-38Å depending on the initial chlorine coverage. The driving force of the superstructure formation is attributed to the substrate-mediated elastic interaction.

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Section: Resultsmentioning

confidence: 99%

“…The effect of adsorbates on the reconstruction was studied previously in a number of STM works [24][25][26][27][28]. It was found out that electronegative adsorbates (S, O, ClO − 4 ) induce compressive stress compensating for the tensile stress on the clean Au(111) surface.…”

Section: Resultsmentioning

confidence: 99%

Self-ordered nanoporous lattice formed by chlorine atoms on Au(111)

et al. 2016

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“…24 In this work, chemical potentials or formation energies were calculated using a range of slab thickness L = 7−12. Here we used thicker slabs than in previous work with Au(111) 5 because of the strong QSE. Energy uncertainties were derived from variations due to slab thicknesses 24 and are denoted in parentheses.…”

Section: Computational Descriptionmentioning

confidence: 99%

“…This regime is essentially uncharted, perhaps because the default expectation is that one will simply find isolated chemisorbed adatoms. On the contrary, this regime is rich with unexpected phenomena, including new ordered structures 5 and stoichiometric surface−metal complexes. 6,7 In this paper, we report an exploration of the interaction of sulfur with Au(110).…”

Section: Introductionmentioning

confidence: 99%

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Long-Range Displacive Reconstruction of Au(110) Triggered by Low Coverage of Sulfur

Walen

Liu

et al. 2015

J. Phys. Chem. C

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We propose a new model for the c(4 × 2) phase of sulfur adsorbed on Au(110). This is a reconstruction achieved by short-range rearrangements of Au atoms that create a pseudo-4-fold-hollow (p4fh) site for adsorbed sulfur. The model is based partly upon the agreement between experimental STM images and those predicted from DFT, both within c(4 × 2) domains and at a boundary between two domains. It is also based on the stability of this structure in DFT, where it is not only favored over the chemisorbed phase at its ideal coverage of 0.25 ML, but also at lower coverage (at T = 0 K). This is compatible with the fact that in experiments, it coexists with 0.06 ± 0.03 ML of sulfur chemisorbed on the (1 × 2) surface. The relative stability of the c(4 × 2) phase at 0.25 ML has been verified for a variety of functionals in DFT. In the chemisorbed phase, sulfur adsorbs at a pseudo-3-fold-hollow (p3fh) site near the tops of rows in the (1 × 2) reconstruction. This is similar to the fcc site on an extended (111) surface. Sulfur causes a slight separation between the two topmost Au atoms, which is apparent both in STM images and in DFT-optimized structures. The second-most stable site is also a p3fh site, similar to an hcp site. DFT is used to construct a simple lattice gas model based on pairs of excluded sites. The set of excluded sites is in good qualitative agreement with our STM data. From DFT, the diffusion barrier of a sulfur atom is 0.61 eV parallel to the Au row, and 0.78 eV perpendicular to the Au row. For the two components of the perpendicular diffusion path, that is, crossing a trough and hopping over a row, the former is considerably more difficult than the latter. KeywordsAmes Laboratory of the USDOE, Materials Science and Engineering, atoms, chemisorption, adsorbed sulfur, lattice gas model, optimized structures, perpendicular diffusion, relative stabilities, sulfur atoms, two domains, two-component, sulfur Disciplines Chemistry | Materials Science and Engineering CommentsReprinted (adapted) with permission from Journal of Physical Chemistry C, 119 (2015) ABSTRACT: We propose a new model for the c(4 × 2) phase of sulfur adsorbed on Au(110). This is a reconstruction achieved by short-range rearrangements of Au atoms that create a pseudo-4-fold-hollow (p4fh) site for adsorbed sulfur. The model is based partly upon the agreement between experimental STM images and those predicted from DFT, both within c(4 × 2) domains and at a boundary between two domains. It is also based on the stability of this structure in DFT, where it is not only favored over the chemisorbed phase at its ideal coverage of 0.25 ML, but also at lower coverage (at T = 0 K). This is compatible with the fact that in experiments, it coexists with 0.06 ± 0.03 ML of sulfur chemisorbed on the (1 × 2) surface. The relative stability of the c(4 × 2) phase at 0.25 ML has been verified for a variety of functionals in DFT. In the chemisorbed phase, sulfur adsorbs at a pseudo-3-fold-hollow (p3fh) site near the tops of rows in the (1 × 2) reconstru...

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Molecular Nanowire Bonding to Epitaxial Single‐Layer MoS₂ by an On‐Surface Ullmann Coupling Reaction

Rodrı́guez-Fernández

Haastrup

Schmidt

et al. 2020

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Lateral heterostructures consisting of 2D transition metal dichalcogenides (TMDCs) directly interfaced with molecular networks or nanowires can be used to construct new hybrid materials with interesting electronic and spintronic properties. However, chemical methods for selective and controllable bond formation between 2D materials and organic molecular networks need to be developed. As a demonstration of a self‐assembled organic nanowire‐TMDC system, a method to link and interconnect epitaxial single‐layer MoS2 flakes with organic molecules is demonstrated. Whereas pristine epitaxial single‐layer MoS2 has no affinity for molecular attachment, it is found that single‐layer MoS2 will selectively bind the organic molecule 2,8‐dibromodibenzothiophene (DBDBT) in a surface‐assisted Ullmann coupling reaction when the MoS2 has been activated by pre‐exposing it to hydrogen. Atom‐resolved scanning tunneling microscopy (STM) imaging is used to analyze the bonding of the nanowires, and thereby it is revealed that selective bonding takes place on a specific S atom at the corner site between the two types of zig‐zag edges available in a hexagonal single layer MoS2 sheet. The method reported here successfully combining synthesis of epitaxial TMDCs and Ullmann coupling reactions on surfaces may open up new synthesis routes for 2D organic‐TMDC hybrid materials.

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Self-organization of S adatoms on Au(111): √3R30° rows at low coverage

Cited by 39 publications

References 52 publications

Self-ordered nanoporous lattice formed by chlorine atoms on Au(111)

Self-ordered nanoporous lattice formed by chlorine atoms on Au(111)

Long-Range Displacive Reconstruction of Au(110) Triggered by Low Coverage of Sulfur

Molecular Nanowire Bonding to Epitaxial Single‐Layer MoS₂ by an On‐Surface Ullmann Coupling Reaction

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Self-organization of S adatoms on Au(111): √3R30° rows at low coverage

Cited by 39 publications

References 52 publications

Self-ordered nanoporous lattice formed by chlorine atoms on Au(111)

Self-ordered nanoporous lattice formed by chlorine atoms on Au(111)

Long-Range Displacive Reconstruction of Au(110) Triggered by Low Coverage of Sulfur

Molecular Nanowire Bonding to Epitaxial Single‐Layer MoS2 by an On‐Surface Ullmann Coupling Reaction

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Molecular Nanowire Bonding to Epitaxial Single‐Layer MoS₂ by an On‐Surface Ullmann Coupling Reaction