Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces

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.

4 pages, 3 figures, 2 tables

References in corpus (5)

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• Electronic polarization in pentacene crystals and thin films
• First-principles GW-BSE excitations in organic molecules
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