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Coherent transport through a molecular wire: DFT calculation

Evers, Ferdinand ; Weigend, F. ; Koentopp, M.


We report calculations using density functional theory (DFT) for the conductance of an organic molecule that has been studied experimentally by Reichert et al. (Phys. Rev. Lett. 88 (2002) 176804). Our calculations are based on the nonequilibrium Green's function formalism and on density functional calculations using TURBOMOLE. We find qualitative agreement with experimental findings. In order to ...


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