INIFTA   05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
On the thermodynamic stability of (r3xr3)R30°methanethiolate lattice on reconstructed Au(111) surface models
Autor/es:
P. CARRO; R.C. SALVAREZZA; D. TORRES; F. ILLAS
Revista:
Journal Physical Chemistry C
Editorial:
American Chemical Society
Referencias:
Lugar: Washington; Año: 2008 vol. 112 p. 19121 - 19124
ISSN:
1932-7447
Resumen:
We present a comparative study of the adsorption energy and the thermodynamic stability of the (Ö3xÖ3)R30° methanethiolate (MT) lattice on different reconstructed Au(111) surfaces based on density functional calculations. Results show that all adatom-containing surface models exhibit the same or lower thermodynamic stability than the unreconstructed Au(111) surface. In contrast the (Ö3xÖ3) R30° methanethiolate lattice on vacancy-rich surfaces has been found to be stable with respect to the unreconstructed surface. The thermodynamic stability of the different surfaces results from the energy balance between the cost to form the reconstructed Au surfaces and the energy gain due to a more favourable adsorption of the MT species