A van der Waals DFT study of chain length dependence of alkanethiol adsorption on Au(111): physisorption vs. chemisorption
Literature Information
Ersen Mete, Merve Yortanlı, Mehmet Fatih Danışman
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.
Recommended Journals

Current Opinion in Solid State & Materials Science

Journal of Saudi Chemical Society

Current Opinion in Colloid & Interface Science

Saudi Pharmaceutical Journal

Journal of Peptide Science

Russian Journal of Organic Chemistry

Drug Discovery Today

Russian Journal of General Chemistry

Crystallography Reports

New Journal of Chemistry
Related Literature
Atmospheric oxidation mechanism of naphthalene initiated by OH radical. A theoretical study
Zhijie Zhang, Ling Lin, Liming Wang
DOI: 10.1039/C2CP23271E
Improvement in the assessment of direct and facilitated ion transfers by electrochemically induced redox transformations of common molecular probes
Min Zhou, Lijie Zhong, Xiandui Dong, Jens Ulstrup, Dongxue Han
DOI: 10.1039/C2CP23184K
Effect of potential on temperature-dependent SERS spectra of neuromedin B on Cu electrode
Ilja Ignatjev, Edyta Proniewicz, Leonard M. Proniewicz, Gediminas Niaura
DOI: 10.1039/C2CP42077E
Experimental observation of preferential solvation on a radical ion pair using MARY spectroscopy
Kunal Pal, Daniel R. Kattnig, Günter Grampp, Stephan Landgraf
DOI: 10.1039/C2CP23858F
Gold on carbon: one billion catalysts under a single label
Laura Prati, Alberto Villa, Andrew R. Lupini, Gabriel M. Veith
DOI: 10.1039/C2CP23405J
Experimental and theoretical studies of the interaction of gas phase nitric acid and water with a self-assembled monolayer
S. G. Moussa, A. C. Stern, J. D. Raff, C. W. Dilbeck, D. J. Tobias, B. J. Finlayson-Pitts
DOI: 10.1039/C2CP42405C
Influence of polystyrenesulfonate on electron transfer quenching of ruthenium trisbipyridine luminescence by viologens: non-covalent assembly and covalent tethering of the ruthenium complex
Eimer M. Tuite, David B. Rose, Patricia M. Ennis, John M. Kelly
DOI: 10.1039/C2CP23597H
Grafting of paired 3-aminopropyltrialkoxy silanes onto mesoporous silica and adsorptions of isomers of benzenedialdehydes
Hideaki Yoshitake, Teruaki Koizumi, Izuru Kawamura, Akira Naito
DOI: 10.1039/C3CP44592E
You might also like
How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?
2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...
Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?
(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...
What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?
(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...
What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?
2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...
What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?
When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...
What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?
When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...
What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?
4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...
What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?
3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...
What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?
(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...
What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?
Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

![1-Benzyl-1,7-diazaspiro[4.4]nonane dihydrochloride structure 1-Benzyl-1,7-diazaspiro[4.4]nonane dihydrochloride structure](https://static.chemtradehub.com/structs/115/1159822-71-5-0320.webp)


