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.
Comment on ''Local Methylthiolate Adsorption Geometry on Au(111) from Photoemission Core-Level Shifts''
A Cossaro;L Floreano;A Verdini;A Morgante
2009
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
