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Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces | | J. B. Neaton
; Mark S. Hybertsen
; Steven G. Louie
; | | Date: |
25 Jun 2006 | | Subject: | Materials Science; Strongly Correlated Electrons | | 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. | | Source: | arXiv, cond-mat/0606640 | | Other source: | [GID 1123899] pmid17155759 | | Services: | Forum | Review | PDF | Favorites | |
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