INIFTA   05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
A novel model for the (R3xR3)-R30 alkanethiolate-Au(111) phase based on alkanethiolate-Au adatom complexes
Autor/es:
P. CARRO; X. TORRELLES; R.C. SALVAREZZA
Revista:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Editorial:
ROYAL SOC CHEMISTRY
Referencias:
Lugar: CAMBRIDGE; Año: 2014 vol. 16 p. 19017 - 19023
ISSN:
1463-9076
Resumen:
Self-assembled monolayers of thiols on Au(111) have attracted considerable interest from the theoretical and experimental point of view as a model system for understanding the organization of molecules on metallic surfaces, and also as key elements in nanoscience and nanotechnology. Today, there is strong theoretical and experimental evidence indicating that the surface chemistry of these monolayers at high coverage involves dithiolate-adatom species (RS?Auad?SR) species that explain the (3x4) and c(4x2) lattices usually observed by scanning tunneling microscopy. However, concealing the existence of dithiolate-Au adatom species with the presence of the paradigmatic (33)-R30 lattice, which dominates the structure for long alkanethiols, still remains a challenge. Here, we propose a novel (3333)-R30º structural model containing RS?Auad?SR moieties based on DFT calculations which reconciles most of experimental data observed for the (33)-R30 lattice. Our results provide an unified picture of the surface chemistry for the thiol-Au(111) system.