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

R. Mazzarello, A. Cossaro, A. Verdini, R. Rousseau, L. Casalis, M. F. Danisman, L. Floreano, S. Scandolo, A. Morgante, G. Scoles

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191 Citations (Scopus)

Abstract

We have investigated the controversy surrounding the (3×3)R30° 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.

Original languageEnglish
Article number016102
JournalPhysical review letters
Volume98
Issue number1
DOIs
Publication statusPublished - Jan 26 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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    Mazzarello, R., Cossaro, A., Verdini, A., Rousseau, R., Casalis, L., Danisman, M. F., Floreano, L., Scandolo, S., Morgante, A., & Scoles, G. (2007). Structure of a CH3S monolayer on Au(111) solved by the interplay between molecular dynamics calculations and diffraction measurements. Physical review letters, 98(1), [016102]. https://doi.org/10.1103/PhysRevLett.98.016102