Renormalization of molecular electronic levels at metal-molecule interfaces.
By Jeffrey B. Neaton, M. Hybertsen, Steven G. Louie. Physical Review Letters, 2006
646 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering
View Paper: https://www.semanticscholar.org/paper/42669d195f71d957d78ed7398415c2558e5080c1
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In Atomic and Molecular Physics, and Optics
In Electrical and Electronic Engineering
Citations in the corpus
- GW method and Bethe–Salpeter equation for calculating electronic excitations (2016, background): “2 eV on the graphite surface because of the polarization effects from the substrate.(145) Electronic screening from Al(111) surface lowers the energy of chargetransfer excitations in molecular complexes such as benzene–tetracyanoethylene by up to 1 eV from GW + BSE calculations, while TDDFT fails to”
- A roadmap for electronic grade 2D materials (2019, background): “An alternative is to incorporate screening from the substrate via classical image charge models [187, 190, 191], which must be properly parametrized.”
- Mechanically controlled binary conductance switching of a single-molecule junction. (2009, background): “The alignment of the frontier molecular energy levels in the junction relative to E F can show significant errors in DF”
- Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111) (2009, background): “As shown in the main part of this work, a proper DFT-based description of adsorption geometries is very challenging for the present system.”