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

Physical Chemistry Chemical Physics : PCCP
Ersen MeteMehmet Fatih Danışman

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.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Apr 14, 2005·Chemical Reviews·J Christopher LoveGeorge M Whitesides
Aug 24, 2005·Langmuir : the ACS Journal of Surfaces and Colloids·Carmen MunueraCarmen Ocal
Dec 9, 2008·Physical Chemistry Chemical Physics : PCCP·D P Woodruff
Sep 10, 2009·Journal of the American Chemical Society·Oleksandr VoznyyPeter Maksymovych
Feb 2, 2011·The Journal of Chemical Physics·Stephan N Steinmann, Clemence Corminboeuf
Mar 12, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Edmanuel TorresP Ulrich Biedermann
Oct 6, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Noelia B LuqueFrederik Tielens
Nov 23, 2011·Chemical Society Reviews·Zimple MatharuBansi Dhar Malhotra
Dec 22, 2012·Chemical Society Reviews·Shelley A ClaridgePaul S Weiss
Apr 30, 2014·Physical Chemistry Chemical Physics : PCCP·Quanmin Guo, Fangsen Li
May 12, 2015·Physical Chemistry Chemical Physics : PCCP·M P Quiroga ArgañarazM E Vela
Oct 13, 2015·Physical Chemistry Chemical Physics : PCCP·Sarah GautierPhilippe Sautet
Nov 8, 2011·Journal of Chemical Theory and Computation·Stephan N Steinmann, Clemence Corminboeuf

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.