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Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes
Open accessAbstract
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This polarization effect reduces the electron addition and removal energies of the adsorbed molecule relative to those of the free molecule. Using a microscopic model of the metal-molecule interface, we illustrate the basic features of this renormalization mechanism through systematic GW, Hartree-Fock, and Kohn-Sham calculations for the molecular energy levels as function of the model parameters. We identify two different polarization mechanisms: (i) polarization of the metal (image charge formation) and (ii) polarization of the molecule via charge transfer across the interface. The importance of (i) and (ii) is found to increase with the metal density of states at the Fermi level and metal-molecule coupling strength, respectively.
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Cited by
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Zheng, Q., Chu, W., Zhao, C., Zhang, L., Guo, H., Wang, Y., Jiang, X., & Zhao, J. (2019) · WIREs Computational Molecular Science · doi:10.1002/wcms.1411 · Cited by 452
In situ formation of highly conducting covalent Au–C contacts for single-molecule junctions
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Metadata
- Authors
- Thygesen, K. S., & Rubio, A.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2009-01-27
- Volume
- 102
- Issue
- 4
- Pages
- 046802-046802
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2031462444
- Cited by
- 191
- References
- 0
- FWCI
- 16.37
- Type
- journal article
- Language
- en
- Open access
- green
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- Thygesen, K. S., & Rubio, A. (2009). Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes. Physical Review Letters. https://doi.org/10.1103/physrevlett.102.046802
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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