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, and G. Scoles
Phys. Rev. Lett. 98, 016102 – Published 4 January 2007

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.

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  • Received 18 August 2006

DOI:https://doi.org/10.1103/PhysRevLett.98.016102

©2007 American Physical Society

Authors & Affiliations

R. Mazzarello1,2, A. Cossaro3, A. Verdini3, R. Rousseau1, L. Casalis4, M. F. Danisman5, L. Floreano3, S. Scandolo2, A. Morgante3,6, and G. Scoles1,4,5

  • 1International School for Advanced Studies, Trieste, Italy
  • 2The Abdus Salam International Centre for Theoretical Physics and INFM/Democritos National Simulation Center, Trieste, Italy
  • 3INFM-CNR Laboratorio TASC, Trieste, Italy
  • 4Sincrotrone Trieste S.C.p.A., Trieste, Italy
  • 5Department of Chemistry, Princeton University, Princeton, New Jersey, USA
  • 6Department of Physics, Trieste University, Trieste, Italy

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Vol. 98, Iss. 1 — 5 January 2007

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