Artículos
Título:
Density Functional Theory Study of the Adsorption of Alkanethiols on Cu(111), Ag(111), and Au(111) in the Low and High Coverage Regimes
Autor/es:
F. P. COMETTO, P. PAREDES OLIVERA, E. M. PATRITO
Revista:
JOURNAL OF PHYSICAL CHEMISTRY B
Editorial:
ACS Publications
Referencias:
Lugar: Washington; Año: 2005 vol. 109 p. 21737 - 21737
Resumen:
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The structure, the surface bonding, and the energetics of alkanethiols adsorbed on Cu(111), Ag(111), and
Au(111) surfaces were studied under low and high coverages. The potential energy surfaces (PES) for the
thiol/metal interaction were investigated in the absence and presence of externally applied electric fields in
order to simulate the effect of the electrode potential on the surface bonding. The electric field affects the
corrugation of the PES which decreases for negative fields and increases for positive fields. In the structural
investigation, we considered the relaxation of the adsorbate and the surface. The highest relaxation in a direction
perpendicular to the surface was observed for gold atoms, whereas silver atoms presented the highest relaxation
in a plane parallel to the