A van der Waals DFT study of chain length dependence of alkanethiol adsorption on Au(111): Physisorption vs.chemisorption
| Autor: | Merve Yortanlı, Ersen Mete, Mehmet Fatih Danışman |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
General Physics and Astronomy FOS: Physical sciences 02 engineering and technology 010402 general chemistry 01 natural sciences Condensed Matter - Strongly Correlated Electrons symbols.namesake Adsorption Physisorption Physics - Chemical Physics Monolayer Molecule Physical and Theoretical Chemistry Physics::Chemical Physics Alkyl chemistry.chemical_classification Chemical Physics (physics.chem-ph) Strongly Correlated Electrons (cond-mat.str-el) 021001 nanoscience & nanotechnology 0104 chemical sciences chemistry Chemisorption Chemical physics symbols Density functional theory van der Waals force 0210 nano-technology |
| DOI: | 10.48550/arxiv.1802.10298 |
| Popis: | 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 have 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 indicates 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. Comment: 11 pages, 10 figures, 4 tables |
| Databáze: | OpenAIRE |
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