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Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype
Abstract
We report ab initio calculations for the interface energetics of a weakly adsorbed organic molecule on a metal surface, which serves as a model interface relevant for organic electronics. The studied thiophene ring is found to be physisorbed on the Cu(110) surface with an adsorption energy of -0.50 eV. Nonlocal correlations, i.e., van der Waals interactions, are solely responsible for the binding in this weakly interacting system, and the choice of the proper exchange-correlation function is crucially important. The adsorption of thiophene lowers the metal work function due to the formation of surface dipoles while no sizable charge transfer is found.
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Citations
Cited by
Van der Waals density functionals applied to solids
Klimeš, J., Bowler, D. R., & Michaelides, A. (2011) · Physical Review B · doi:10.1103/physrevb.83.195131 · Cited by 4,624
DFT Study of Furfural Conversion to Furan, Furfuryl Alcohol, and 2-Methylfuran on Pd(111)
Vorotnikov, V., Mpourmpakis, G., & Vlachos, D. G. (2012) · ACS Catalysis · doi:10.1021/cs300395a · Cited by 277
Metadata
- Authors
- Sony, P., Puschnig, P., Nabok, D., & Ambrosch-Draxl, C.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2007-10-26
- Volume
- 99
- Issue
- 17
- Pages
- 176401-176401
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2023966396
- Cited by
- 173
- References
- 0
- FWCI
- 10.39
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype. https://app.cochat.ai/papers/10.1103/physrevlett.99.176401
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- Sony, P., Puschnig, P., Nabok, D., & Ambrosch-Draxl, C. (2007). Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype. Physical Review Letters. https://doi.org/10.1103/physrevlett.99.176401
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