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Theoretical studies on the functionalisation of metal surfaces with organic and biological complexes under electrochemical conditions (THEOFUN)
Date du début: 1 avr. 2011, Date de fin: 31 mars 2016 PROJET  TERMINÉ 

The aim of this project is to understand the mechanisms behind the functionalisation of metal surfaces with organic and biologicalcomplexes under realistic electrochemical conditions. Focusing on low-index surfaces of gold and platinum, which are also theelectrodes in corresponding experiments, we will use a series of theoretical methods applicable for different time- and lengthsscalesto investigate the geometry and electronic properties of different complexes attached to these electrodes as function of thesurrounding (e.g. electrolyte) and the environmental conditions: temperature, pressure/concentrations, and electrode potential. Ascomplexes we will consider small organic molecules such as 4-mercaptopyridine, 4-ATP, or alkane-chains of variable length, aswell as biological complexes, i.e. DNA-sequences.Within the first step we will establish a deeper understanding of how these complexes interact with the metal electrodes and howadlayer structures can be manipulated by applying specific temperature, pressure, or potential-conditions. Since the intermolecularinteractions are rather weak, the presence of the external electrode potential could lead to drastic changes of the interfacialmorphology. In this respect, particular attention will be spend to the highly-reversible folding and unfolding of DNA-sequences,which has recently had been realized experimentally.Based on thus functionalized electrode surfaces, we will investigate their potential as templates for growing nanoparticles ofdesired size and shape, which would allow for bridging the gap between well-defined single crystal surfaces and nanoparticles. Itis now a matter of establishing the predictive capacity for these methods, an expansive process that itself will open new doors ofresearch.