Screening effects in a density functional theory based description of molecular junctions in the Coulomb blockade regime

Abstract

We recently introduced a method based on density functional theory (DFT) and non-equilibrium Green's function techniques (NEGF) for calculating the addition energies of single molecule nano-junctions in the Coulomb blockade (CB) regime. Here we apply this approach to benzene molecules lying parallel and at various distances from two aluminum fcc (111) surfaces, and discuss the distance dependence in our calculations in terms of electrostatic screening effects. The addition energies near the surface are reduced by about a factor of two, which is comparable to previously reported calculations employing a computationally far more demanding quasi-particle description.

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• A multideterminant assessment of mean field methods for the description of electron transfer in the weak coupling regime
• Electron transfer through a single barrier inside a molecule: from strong to weak coupling
• Density functional theory based calculations of the transfer integral in a redox-active single molecule junction