Coherent transport through a molecular wire: DFT calculation

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 Greenʹs function formalism and on density functional calculations using TURBOMOLE. We find qualitative agreement with experimental findings. In order to address possible reasons for quantitative discrepancies a detailed study of the conductance change upon modification of the microscopic conditions (e.g. the sulfur–gold bonding) is presented.