Supporting Information
The supporting information shows PES scans comparing DFT-D3 and DFT-TS, scans at different adsorption heights as well as Cartesian coordinates and total energies for the equilibrium structures presented.
| Supporting Information File 1: Additional calculational data. | ||
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Cite the Following Article
Dispersion-mediated steering of organic adsorbates on a precovered silicon surface
Lisa Pecher, Sebastian Schmidt and Ralf Tonner
Beilstein J. Org. Chem. 2018, 14, 2715–2721.
https://doi.org/10.3762/bjoc.14.249
How to Cite
Pecher, L.; Schmidt, S.; Tonner, R. Beilstein J. Org. Chem. 2018, 14, 2715–2721. doi:10.3762/bjoc.14.249
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Scholarly Works
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- Weiske, H.; Tonner-Zech, R. Chemical Functionalization of a Unique 2D Material─Computational Prediction for Cyclooctyne on the Biphenylene Network. The Journal of Physical Chemistry C 2025, 129, 13280–13288. doi:10.1021/acs.jpcc.5c01536
- Glaser, T.; Tripp, M.; Luy, J.-N.; Tonner-Zech, R.; Koert, U.; Dürr, M. Towards π-wires on a semiconductor surface: Benzyne on Si(001). Chemphyschem : a European journal of chemical physics and physical chemistry 2022, 23, e202200404. doi:10.1002/cphc.202200404
- Pieck, F.; Tonner-Zech, R. Alkyne-Functionalized Cyclooctyne on Si(001): Reactivity Studies and Surface Bonding from an Energy Decomposition Analysis Perspective. Molecules (Basel, Switzerland) 2021, 26, 6653. doi:10.3390/molecules26216653
- Luy, J.-N.; Tonner, R. Organic Functionalization at the Si(001) Dimer Vacancy Defect – Structure, Bonding and Reactivity. The Journal of Physical Chemistry C 2021, 125, 5635–5646. doi:10.1021/acs.jpcc.1c00262
- Luy, J.-N.; Molla, M.; Pecher, L.; Tonner, R. Efficient hierarchical models for reactivity of organic layers on semiconductor surfaces. Journal of computational chemistry 2021, 42, 827–839. doi:10.1002/jcc.26503
- Pecher, L.; Tonner, R. Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems. WIREs Computational Molecular Science 2018, 9. doi:10.1002/wcms.1401
