Issue 21, 2017

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

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

Article information

Article type
Paper
Submitted
15 Mar 2017
Accepted
26 Apr 2017
First published
26 Apr 2017

Phys. Chem. Chem. Phys., 2017,19, 13756-13766

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, 19, 13756 DOI: 10.1039/C7CP01653K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements