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We address polarization-induced renormalization of molecular levels insolid-state based single-molecule transistors and focus on an organic conjugatemolecule where a surprisingly large reduction of the addition energy has beenobserved. We have developed a scheme that combines a self-consistent solutionof a quantum chemical calculation with a realistic description of the screeningenvironment. Our results indeed show a large reduction, and we explain this tobe a consequence of both (a) a reduction of the electrostatic molecularcharging energy and (b) polarization induced level shifts of the HOMO and LUMOlevels. Finally, we calculate the charge stability diagram and explain at aqualitative level general features observed experimentally.

Strong polarization-induced reduction of addition energies in single-molecule nanojunctions