BJOC - Dispersion-mediated steering of organic adsorbates on a precovered silicon surface

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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.

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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

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Pecher, L.; Schmidt, S.; Tonner, R. Beilstein J. Org. Chem. 2018, 14, 2715–2721. doi:10.3762/bjoc.14.249

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TY  - JOUR
A1  - Pecher, Lisa
A1  - Schmidt, Sebastian
A1  - Tonner, Ralf
T1  - Dispersion-mediated steering of organic adsorbates on a precovered silicon surface
JF  - Beilstein Journal of Organic Chemistry
PY  - 2018///
VL  - 14
SP  - 2715
EP  - 2721
SN  - 1860-5397
DO  - 10.3762/bjoc.14.249
PB  - Beilstein-Institut
JA  - Beilstein J. Org. Chem.
UR  - https://doi.org/10.3762/bjoc.14.249
KW  - bonding analysis
KW  - cyclooctyne
KW  - density functional theory
KW  - dispersion
KW  - organic/inorganic interfaces
N2  - The chemistry of organic adsorbates on surfaces is often discussed in terms of Pauli repulsion as limiting factor regarding the packing of molecules. Here we show that the attractive part of the van der Waals potential can be similarly decisive. For the semiconductor surface Si(001), an already covalently bonded molecule of cyclooctyne steers a second incoming molecule via dispersion interactions onto the neighbouring adsorption site. This helps in understanding the nonstatistical pattern formation for this surface–adsorbate system and hints toward an inclusion of dispersion attraction as another determining factor for surface adsorption.
ER  -

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Citations to This Article

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Scholarly Works

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. 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

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