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Structure determination of methanethiolate on unreconstructed Cu(1 1 1) by scanned-energy mode photoelectron diffraction

Toomes, R, Polcik, M., Kittel, M., Hoeft, J.T., Sayago, D. I., Pascal, M., Lamont, C.L.A., Robinson, J. and Woodruff, D.P. (2002) Structure determination of methanethiolate on unreconstructed Cu(1 1 1) by scanned-energy mode photoelectron diffraction. Surface Science, 513 (3). pp. 437-452. ISSN 0039-6028

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The local structure of methanethiolate, CH3S–, on an unreconstructed Cu(1 1 1) surface at low temperature, has been investigated by S 2p and C 1s scanned-energy mode photoelectron diffraction, with chemical state sensitivity. 71(+14/−16)% of the methanethiolate was found to occupy bridge sites, 29±14% to occupy fcc hollow sites and 0+19% to occupy hcp hollow sites. In the bridge site the layer spacing of the sulphur atom to the outermost substrate layer is 1.87±0.03 Å giving a Cu–S bondlength of 2.27±0.03 Å. The methanethiolate adsorbed in the fcc hollow site has a Cu–S layer spacing of 1.73±0.04 Å, corresponding to the same bondlength of 2.27±0.04 Å. The S–C bondlength was found to be 1.92±0.10 Å. These conclusions are consistent with the results of previous X-ray standing wave and scanning tunnelling microscopy studies for a common model involving co-occupation of bridge and hollow sites, although differing relative occupations and long-range ordering are thought to arise from different preparation conditions. The new data favour a model in which the S–C bond axis of the bridge-bound thiolate is tilted by 45±12° away from the surface normal in the azimuth directed towards the fcc hollow site.

Item Type: Article
Uncontrolled Keywords: Photoelectron diffraction; Chemisorption; Surface structure, morphology, roughness, and topography; Copper
Subjects: T Technology > TP Chemical technology
Schools: School of Applied Sciences
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Depositing User: Catherine Parker
Date Deposited: 06 Nov 2008 14:14
Last Modified: 28 Aug 2021 10:42


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