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O: Fachverband Oberflächenphysik

O 56: Symposium: The Solid-Liquid Interface: A Challenge for Theoreticians I

O 56.4: Hauptvortrag

Donnerstag, 29. März 2007, 17:30–18:00, H36

Computer simulation of solution/electrode interfaces — •Fernando Fernandes — Department of Chemistry and Biochemistry, Faculty of Sciences, University of Lisboa, Campo Grande, Bloco C8, 1749-016 Lisboa Portugal

In the last few years we have carried out some work on the adsorption and self-assembly of organic molecules (e.g. phenol and alkylthiols solvated by water and ethanol, respectively) on gold electrodes, in collaboration with two experimental groups of interfacial electrochemistry.

Our contributions have been focused towards the atomistic description of structures and processes at the solid-liquid interface. To this end, DFT force fields for the interactions water-Au and ethanol-Au have been proposed and applied to simulations by Monte Carlo techniques. Additionally, we have done preliminary ab initio calculations for the prediction of reactive sites and mechanisms concerned with electropolymerisation processes.

In this talk, we shall review some recent results obtained in our laboratory, from the standpoint of fundamental issues, challenges and possible future developments.