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 language | English |
|---|---|
| Article number | 016102 |
| Journal | Physical Review Letters |
| Volume | 98 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 2007 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
Structure of a CH3S monolayer on Au(111) solved by the interplay between molecular dynamics calculations and diffraction measurements. / Mazzarello, R.; Cossaro, A.; Verdini, A.; Rousseau, Roger; Casalis, L.; Danisman, M. F.; Floreano, L.; Scandolo, S.; Morgante, A.; Scoles, G.
In: Physical Review Letters, Vol. 98, No. 1, 016102, 2007.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structure of a CH3S monolayer on Au(111) solved by the interplay between molecular dynamics calculations and diffraction measurements
AU - Mazzarello, R.
AU - Cossaro, A.
AU - Verdini, A.
AU - Rousseau, Roger
AU - Casalis, L.
AU - Danisman, M. F.
AU - Floreano, L.
AU - Scandolo, S.
AU - Morgante, A.
AU - Scoles, G.
PY - 2007
Y1 - 2007
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=33846347989&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33846347989&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.98.016102
DO - 10.1103/PhysRevLett.98.016102
M3 - Article
AN - SCOPUS:33846347989
VL - 98
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 1
M1 - 016102
ER -