Objetivo Electron transfer (ET) is no doubt the essential ingredient of all electrochemical processes and of the related technological applications, fuel cells among them. ET is also at the heart of scanning tunnelling microscopy (STM). Nowadays STM provides one of the few instruments permitting one to handle matter at the nanoscopic scale. Recently, the group at the host institution has shown that it is possible to approach ET at an electrode from a pure ab initio viewpoint and with explicit inclusion of the external electric field. The main goal of the present project is precisely to continue this exciting research field thus contributing to build up new and more accurate models of heterogeneous ET reactions. The ET model developed by the host institution and already applied to the oxidation of halides at a metal anode will be extended to the study of other systems in electrochemical environment involving simultaneously and explicitly uniform and non uniform electric field and solvent effects. A new and original point will concern the application of the present ab initio ET model to the prediction of STM images. The result will be a completely new ab initio approach to STM including explicitly the external bias voltage and taking into account the chemical nature of surface and tip simultaneously. It is expected that the development of the research project outlined above will have consequences for several scientific fields but also will result in a tremendous gain of expertise by the applicant. The applicant with a strong background in theoretical photochemistry and in the application of ab initio methods to the study of mechanistic organic photochemistry will build up considerably on her experience of quantum chemistry by extending her knowledge to the field of solid state physics and chemistry both in a general sense and in all technical aspects. Ámbito científico natural scienceschemical scienceselectrochemistryelectrolysisnatural scienceschemical sciencesphysical chemistryphotochemistrynatural scienceschemical sciencesphysical chemistryquantum chemistrynatural sciencesphysical sciencesopticsmicroscopynatural sciencesphysical sciencescondensed matter physicssolid-state physics Palabras clave Ab Heterogeneous Electron transfer Initio Methods Metal Scanning Tunnling Microscopy Programa(s) FP6-MOBILITY - Human resources and Mobility in the specific programme for research, technological development and demonstration "Structuring the European Research Area" under the Sixth Framework Programme 2002-2006 Tema(s) MOBILITY-2.1 - Marie Curie Intra-European Fellowships (EIF) Convocatoria de propuestas FP6-2002-MOBILITY-5 Consulte otros proyectos de esta convocatoria Régimen de financiación EIF - Marie Curie actions-Intra-European Fellowships Coordinador UNIVERSITAT DE BARCELONA Aportación de la UE Sin datos Dirección Gran Via de les Corts Catalanes 585 BARCELONA España Ver en el mapa Coste total Sin datos
