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

Abstract

We address polarization-induced renormalization of molecular levels in solid-state based single-molecule transistors and focus on an organic conjugate molecule where a surprisingly large reduction of the addition energy has been observed. We have developed a scheme that combines a self-consistent solution of a quantum chemical calculation with a realistic description of the screening environment. Our results indeed show a large reduction, and we explain this to be a consequence of both (a) a reduction of the electrostatic molecular charging energy and (b) polarization induced level shifts of the HOMO and LUMO levels. Finally, we calculate the charge stability diagram and explain at a qualitative level general features observed experimentally.

9 pages, 5 figures

References in corpus (6)

• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Amine-Gold Linked Single-Molecule Junctions: Experiment and Theory
• Simultaneous measurements of electronic conduction and Raman response in molecular junctions
• Kondo resonances and anomalous gate dependence of electronic conduction in single-molecule transistors
• Electronic excitations of a single molecule contacted in a three-terminal configuration
• Influence of Functional Groups on Charge Transport in Molecular Junctions

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