Electrochemical interference

Abstract

This thesis is mainly focusing on the theoretical modeling of electron transport through molecules containing transition metals (Fe, Ru, Os), where the main contributions are, i) electron transport in the coherent tunneling scheme where two models are evaluated in different perspective of orbital basis for understanding destructive quantum interference (DQI). We clarify the reconciliation between both models in terms of the zeroth order Green's function and compare their usability of predictions for a variety of systems. ii) Double-branched molecules containing ferrocene moieties are of interest due to the fact that Fe(II) can be oxidized where asymmetry can be induced by oxidizing just one of the redox centers. iii) When there are more spacer groups embedded in double-branched molecules, the decisive parameter through-space coupling we identi ed for the ferrocene molecules is vanishing due to the increased molecular length. iv) Within the Marcus theory framework we attempt to calculate the parameters for calculating hopping conductance for these big cyclic molecules containing transition metals (Fe, Ru, Os). v) We investigate the electrical transport properties of two type of molecular wires containing ferrocene moiety with same and diferent anchoring groups.