Atop adsorption site of sulphur head groups in gold-thiolate self-assembled monolayers

Roper, Mark; Skegg, Michael; Fisher, C; Lee, J.J.; Dhanak, Vinod R.; Woodruff, D.P.; Jones, Robert G.

doi:10.1016/j.cplett.2004.02.109

Cited by 178 publications

(162 citation statements)

References 28 publications

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“…Specifically, striped phases studied by photoelectron diffraction from hexylthiolate [83], and by NIXSW from butlythiolate [84], and octylthiolate [65,85], all indicate the S headgroup atom to be in atop sites. The behaviour seen in STM at low coverage for pentylthiolate [78] strongly suggests the formation of Au-adatom-dithiolate species, and this moiety places the S atoms atop surface Au atoms, so ordering of this structural unit offers a unifying picture of these results.…”

Section: Specifically Morikawa Et Almentioning

confidence: 99%

The interface structure of n-alkylthiolate self-assembled monolayers on coinage metal surfaces

Woodruff

2008

Phys. Chem. Chem. Phys.

124

150

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The current state of understanding of the structure of the metal/thiolate interface of nalkylthiolate 'self-assembled monolayers' (SAMs) on Cu(111), Ag(111) and Au (111) is reviewed. On Cu(111) and Ag (111) there is now clear evidence that adsorbate-induced reconstruction of the outermost metal layer occurs to a less atomically-dense structure, with the S head-group atom bonded to four-fold and three-fold coordinated hollow sites, respectively, and that intermolecular interaction plays some role in the periodicity of the resulting SAMs. On the far more heavily-studied Au(111) surface, the detailed interface structure remains controversial, but there is growing evidence for the role of Au-adatomthiolate moieties in the layer ordering.

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Section: Specifically Morikawa Et Almentioning

confidence: 99%

The interface structure of n-alkylthiolate self-assembled monolayers on coinage metal surfaces

Woodruff

2008

Phys. Chem. Chem. Phys.

124

150

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“…The binding site, found from our calculations for methylthiol on Au(111), is well off the bridge site which is not actually one of the sites suggested by recent X-ray standing wave [84] or photoelectron diffraction [85] experiments. Deviations from the atop site are not completely precluded by that data.…”

Section: Substrate Dependent Bonding Sitesmentioning

confidence: 78%

“…Deviations from the atop site are not completely precluded by that data. If the binding site for methylthiol on Au(111) is actually the atop site, as suggested by these experiments [84,85], then the comparison between methylthiol on gold and cobalt should be even more dramatic as discussed below. Our calculated sulfur to carbon bond angle, of 54.1°, from surface normal, is in agreement, however, with the experimental value of 50° obtained from photoelectron diffraction experiments [85].…”

Section: Substrate Dependent Bonding Sitesmentioning

confidence: 99%

“…If the binding site for methylthiol on Au(111) is actually the atop site, as suggested by these experiments [84,85], then the comparison between methylthiol on gold and cobalt should be even more dramatic as discussed below. Our calculated sulfur to carbon bond angle, of 54.1°, from surface normal, is in agreement, however, with the experimental value of 50° obtained from photoelectron diffraction experiments [85]. While the photoemission binding energy shifts between BPDMT adsorbed on gold and cobalt are refl ected in the calculations for methylthiol adsorption, the orientation of BPDMT may perturb both the binding site and the sulfur carbon bond orientation.…”

Section: Substrate Dependent Bonding Sitesmentioning

confidence: 99%

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The interface electronic structure of thiol terminated molecules on cobalt and gold surfaces

et al. 2006

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Abstract:The bonding strength and interfacial electronic properties of biphenyldimethyldithiol (HS-CH 2 -C 6 H 4 -C 6 H 4 -CH 2 -SH) adsorbed on Au(111) and polycrystalline cobalt are identifi ed from combined photoemission and inverse photoemission. In order to develop a better understanding of the thiol functional group to metal surface interaction, the stable orientation, bonding site, bonding strength and interfacial electronic properties of methylthiol (S-CH 3 ) adsorbed on Au(111) and Co(0001) have been determined by ab initio density functional calculations. Both experiment and theory suggest that thiol bonding to cobalt surfaces is stronger compared to gold surfaces. The transfer of charge toward the adsorbed sulfur is greater for the thiols on cobalt than on gold.

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“…A persisting controversy surrounds the precise adsorption site of the sulfur headgroup on the Au(111) surface. Time of flight scattering and GXRD studies emphasize adsorption at (fcc and hcp) hollow sites [111,112], where the sulfur head-group binds to three Au surface atoms, while photoelectron diffraction (PED) and normal incidence x-ray standing wave (NIXSW) studies prefer on-top adsorption, where sulfur binds to one Au atom [113,114] . Computational studies offer a third possibility.…”

Section: Sam Induced Surface Reconstructionsmentioning

confidence: 99%

Of interfaces and spin transport across nanoscale layers

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Atop adsorption site of sulphur head groups in gold-thiolate self-assembled monolayers

Cited by 178 publications

References 28 publications

The interface structure of n-alkylthiolate self-assembled monolayers on coinage metal surfaces

The interface structure of n-alkylthiolate self-assembled monolayers on coinage metal surfaces

The interface electronic structure of thiol terminated molecules on cobalt and gold surfaces

Of interfaces and spin transport across nanoscale layers

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