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We present density functional theory (DFT) based non-equilibrium Green'sfunction (NEGF) calculations for the conductance through a nitrobenzenemolecule, which is anchored by pyridil-groups to Au electrodes. This work isbuilding up on earlier theoretical studies where quantum interference effects(QIE) have been identified both in qualitative tight binding and in DFTdescriptions for the same molecule with different chemical connections to theleads. The novelty in the current contribution is two-fold: i) Thepyridil-anchors guarantee for the conductance to be determined by rather narrowpeaks situated closely to the Fermi energy which is relevant because it mightmaximize the impact of quantum interferences on the I/V behaviour. In a scan ofeight different junction setups, where the connection sites of aromatic rings,their torsion angle with respect to each other and the surface structure havebeen varied, QIE was found to dominate the conductance for only one planargeometry. For finite torsion angles between aromatic rings the effect moves tohigher energies and would therefore only be accessible for experimentalobservation in a gated junction. ii) A detailed comparison between simpletopological models and DFT results for the investigated systems aims atassessing the usefulness of such models as analysis tools for a betterunderstanding of the physics of QIE and its structure dependence.

Quantum interference effects in electron transport through nitrobenzene with pyridil anchor groups