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Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces

J. B. Neaton·Mark S. Hybertsen·Steven G. Louie
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Abstract

The electronic structure of benzene on graphite (0001) is computed using the GW approximation for the electron self-energy. The benzene quasiparticle energy gap is predicted to be 7.2 eV on graphite, substantially reduced from its calculated gas-phase value of 10.5 eV. This decrease is caused by a change in electronic correlation energy, an effect completely absent from the corresponding Kohn-Sham gap. For weakly-coupled molecules, this correlation energy change is seen to be well described by a surface polarization effect. A classical image potential model illustrates trends for other conjugated molecules on graphite.

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J. B. Neaton, Mark S. Hybertsen, Steven G. Louie. 2006-06-25. Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces. https://doi.org/10.1103/physrevlett.97.216405

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