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A van der Waals DFT study of chain length dependence of alkanethiol adsorption on Au(111): physisorption vs. chemisorption
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Date
2017-06-07
Author
Mete, Ersen
Yortanli, Merve
Danışman, Mehmet Fatih
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. The role of chain length, tilting angle and coverage on the adsorption characteristics has been examined to elucidate the energetics and plausible transformation mechanisms between lying down and standing up phases. Coverage and size dependent chain-chain electronic interactions counteract with the alkyl chain-gold surface interactions and the surface relaxation of the metal in the formation of standing up monolayer structures. For the striped phases of long chain alkanethiols, however, our calculations on decanethiol indicate alkyl chain-gold surface interactions to be strong enough to force the molecule to be perfectly parallel to the surface by lifting a gold atom up, in agreement with the proposed models for this film in the literature.
Subject Keywords
Self-assembled monolayers
,
Density-functional theory
,
Molecular-beam deposition
,
Low-coverage phases
,
Ultrahigh-vacuum
,
Striped phase
,
Gold
,
Surface
,
Decanethiol
URI
https://hdl.handle.net/11511/42163
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
DOI
https://doi.org/10.1039/c7cp01653k
Collections
Department of Chemistry, Article