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Phys Rev Lett. 2006 Nov 24;97(21):216405. Epub 2006 Nov 22.

Renormalization of molecular electronic levels at metal-molecule interfaces.

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1
The Molecular Foundry, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

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 can be described as a surface polarization effect. A classical image potential model illustrates the impact for other conjugated molecules on graphite.

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