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

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Mazzarello R., Cossaro A., Verdini A., Rousseau R., Casalis L., Danisman M. F. , ...Daha Fazla

PHYSICAL REVIEW LETTERS, cilt.98, sa.1, 2007 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 98 Konu: 1
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1103/physrevlett.98.016102


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.