A structural study of methanethiolate adsorbed on Cu(100)

Kariapper, Muhammed S.T.; Fisher, C; Woodruff, D.P.; Cowie, Bruce C. C.; Jones, Robert G.

doi:10.1088/0953-8984/12/10/302

Cited by 33 publications

(45 citation statements)

References 20 publications

(24 reference statements)

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“…Calculations starting with the molecular axis tilted relative to the surface normal converged on this single structure with the molecule upright. This structure is in reasonable agreement with the experimental studies which show the molecule to be tilted by 1010° with a Cu-S bondlength of 2.290.03 Å [7,8] (a value almost identical to that found for the n=6, 12 and 16 alkane thiolates [22]). This structure also shows a lateral displacement of the Cu atoms bonded to the S headgroup by 0.04 Å.…”

Section: Computational Detailssupporting

confidence: 90%

“…In particular, methyl thiolate has been found to form a 0.25 ML (2x2) structure on Cu(100) in which the S headgroup atoms do occupy four-fold coordinated hollow sites [7,8]. On the other hand, most investigations conclude that methylthiolate does not form a stable 0.5 ML c(2x2) structure on Cu(100), but instead, at higher coverage than 0.25 ML, forms a c(6x2) phase.…”

Section: Introductionmentioning

confidence: 99%

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Adsorbate-induced surface stress, surface strain and surface reconstruction: CH3S on Cu(100) and Cu(111)

et al. 2015

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Density functional theory (DFT) calculations have been applied to study the structural phases formed by CH 3 S on Cu(100) and Cu(111). On Cu (100) to the MEIS data, but the scattered-ion yield enhancement is sensitive to which of two alternative versions of this model, involving Cu adatoms predominantly in fcc or hcp sites, is occupied. The possible role of local disorder and structural variability in the surface, and whether the reconstruction could be incommensurate, is discussed.

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Section: Computational Detailssupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Adsorbate-induced surface stress, surface strain and surface reconstruction: CH3S on Cu(100) and Cu(111)

et al. 2015

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“…This result indicates that the S-C bond of DMS molecule is almost lying on Rh(100) surface. This tendency of the tilt angle is similar to the other transition metal surfaces, such as Ni(100) [14] and Cu(100) [15][16][17]. …”

Section: Methodssupporting

confidence: 80%

Adsorption behavior of (CH3)2S on sputtered and annealed Rh(100) surface by AFM, XPS and NEXAFS

Nomoto

Yagi

Soda

et al. 2006

e-J. Surf. Sci. Nanotechnol.

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The temperature dependent reaction of dimethyl sulfide (CH3)2S : DMS on Rh(100) over the temperature range of 90-300 K and the surface reaction of DMS depending on the morphology of Rh(100) surface have been studied with Atomic Force Microscopy (AFM), X-ray Photoelectron Spectroscopy (XPS) and Sulfur K-edge Near Edge X-ray Absorption Fine Structure (NEXAFS) techniques. DMS molecules adsorb molecularly on 850 K annealed Rh(100) surface at 90 K, and some of DMS are dissociated into methanethiolate CH3S-: MT or atomic sulfur as the temperature of the substrate increases. The temperature dependent reduction of the total coverage of sulfur indicates that some of sulfur-containing molecules desorb from the surface. On the other hand, it is found that DMS decomposes into atomic S on 1000 K annealed Rh(100) surface at 90 K. These results indicate that the dissociative reaction of DMS/Rh(100) is more sensitive to the surface morphology than that of Cu(100).

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“…Fig. 2 shows, as an example, spectra [26] recorded at grazing and normal incidence from methylthiolate adsorbed on Cu(100) on which the structure is known: surface EXAFS [27] and NIXSW [26] studies show the S headgroup atom to occupy the four-fold coordinated hollow sites (Fig. 3).…”

Section: Nexafs Results and Discussionmentioning

confidence: 99%

The structure of the Au(111)/methylthiolate interface: New insights from near-edge x-ray absorption spectroscopy and x-ray standing waves

Chaudhuri

Odelius

Jones

et al. 2009

The Journal of Chemical Physics

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The local structure of the Au(111)(√3x√3)R30°-methylthiolate surface phase has been investigated by S K-edge near-edge X-ray absorption fine structure (NEXAFS) both experimentally and theoretically, and by experimental normal-incidence X-ray standing waves (NIXSW) at both the C and S atomic sites. NEXAFS shows not only excitation into the intramolecular * S-C resonance, but also into a * S-Au orbital perpendicular to the surface, clearly identifying the local S headgroup site as atop an Au atom.Simulations show that it is not possible, however, to distinguish between the two possible adatom reconstruction models; a single thiolate species atop a hollow-site Au adatom, or a dithiolate moiety comprising two thiolate species bonded to a bridge-bonded Au adatom. Within this dithiolate moiety a second * S-Au orbital that lies near-parallel to the surface has a higher energy that overlaps that of the * S-C resonance. The new NIXSW data show the S-C bond to be tilted by 61° relative to the surface normal, with a preferred azimuthal orientation in <211>, corresponding to the intermolecular nearestneighbour directions. This azimuthal orientation is consistent with the thiolate being atop a hollow-site Au adatom, but not consistent with the originally-proposed Au-adatomdithiolate moiety. However, internal conformational changes within this species could, perhaps, render this model also consistent with the experimental data.3

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A structural study of methanethiolate adsorbed on Cu(100)

Cited by 33 publications

References 20 publications

Adsorbate-induced surface stress, surface strain and surface reconstruction: CH3S on Cu(100) and Cu(111)

Adsorbate-induced surface stress, surface strain and surface reconstruction: CH3S on Cu(100) and Cu(111)

Adsorption behavior of (CH3)2S on sputtered and annealed Rh(100) surface by AFM, XPS and NEXAFS

The structure of the Au(111)/methylthiolate interface: New insights from near-edge x-ray absorption spectroscopy and x-ray standing waves

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