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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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Abstract

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.

Graphical abstract: A van der Waals DFT study of chain length dependence of alkanethiol adsorption on Au(111): physisorption vs. chemisorption

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Publication details

The article was received on 15 Mar 2017, accepted on 26 Apr 2017 and first published on 26 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP01653K
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    A van der Waals DFT study of chain length dependence of alkanethiol adsorption on Au(111): physisorption vs. chemisorption

    E. Mete, M. Yortanlı and M. F. Danışman, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01653K

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