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Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
Open accessAbstract
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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Cited by
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Deslippe, J., Samsonidze, G., Strubbe, D. A., Jain, M., Cohen, M. L., & Louie, S. G. (2012) · Computer Physics Communications · doi:10.1016/j.cpc.2011.12.006 · Cited by 991
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Single-molecule diodes with high rectification ratios through environmental control
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Cheng, Z.-L., Skouta, R., Vazquez, H., Widawsky, J. R., Schneebeli, S., Chen, W., Hybertsen, M. S., Breslow, R., & Venkataraman, L. (2011) · Nature Nanotechnology · doi:10.1038/nnano.2011.66 · Cited by 286
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Metadata
- Authors
- Neaton, J. B., Hybertsen, M. S., & Louie, S. G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2006-11-22
- Volume
- 97
- Issue
- 21
- Pages
- 216405-216405
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2034331582
- Cited by
- 881
- References
- 0
- FWCI
- 16.54
- Type
- journal article
- Language
- en
- Open access
- green
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- Neaton, J. B., Hybertsen, M. S., & Louie, S. G. (2006). Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces. Physical Review Letters. https://doi.org/10.1103/physrevlett.97.216405
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