Structure of a CH3S monolayer on Au(111) solved by the interplay between molecular dynamics calculations and diffraction measurements

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Date

2007-01-05

Author

Mazzarello, R.
Cossaro, A.
Verdini, A.
Rousseau, R.
Casalis, L.
Danışman, Mehmet Fatih
Floreano, L.
Scandolo, S.
Morgante, A.
Scoles, G.

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We have investigated the controversy surrounding the (root 3x root 3)R30 degrees structure of self-assembled monolayers of methylthiolate on Au(111) by first principles molecular dynamics simulations, energy and angle resolved photoelectron diffraction, and grazing incidence x-ray diffraction. Our simulations find a dynamic equilibrium between bridge site adsorption and a novel structure where 2 CH3S radicals are bound to an Au adatom that has been lifted from the gold substrate. As a result, the interface is characterized by a large atomic roughness with both adatoms and vacancies. This result is confirmed by extensive photoelectron and grazing incidence x-ray diffraction measurements.

Subject Keywords

Thiolate, (ch3s)(2), Disulfide, Chemisorption, Adsorption, Gold surface, Organosulfur compounds, Density-functional theory, Scanning-tunneling-microscopy, Self-assembled monolayers

URI

https://hdl.handle.net/11511/41603

Journal

PHYSICAL REVIEW LETTERS

DOI

https://doi.org/10.1103/physrevlett.98.016102

Collections

Department of Chemistry, Article

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Citation Formats

R. Mazzarello et al., “Structure of a CH3S monolayer on Au(111) solved by the interplay between molecular dynamics calculations and diffraction measurements,” PHYSICAL REVIEW LETTERS, pp. 0–0, 2007, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/41603.