Study of Alkylthiolate Self-Assembled Monolayers on Au(111) using a Semilocal meta-GGA Density Functional
Journal article, 2012

We present a density functional theory study of the structure and stability of self-assembled monolayers (SAMs) of alkylthiolate on Au(111) as a function of the alkyl chain length. The most favorable structure of the SAMs involves an RS−Au−SR complex (S being sulfur, R being an alkyl chain) formed through sandwiching one Au adatom by two alkylthiolates (RSs). Comparing a generalized gradient (GGA-PBE) and a meta-GGA (MGGA-M06-L) exchange-correlation functional we find that only the meta-GGA functional predicts the experimentally observed attractive intermolecular interactions within the SAMs. In particular, the use of M06-L yields an increased stability of the SAMs with increasing alkyl chain length and an increased attractive interaction between RS−Au−SR complexes at shorter distances.

Gold

Nano

DFT

SAMS

van der Waals

Author

Lara Ferrighi

Yun-xiang Pan

Henrik Grönbeck

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

Bjork Hammer

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Areas of Advance

Nanoscience and Nanotechnology

Materials Science

Subject Categories

Physical Sciences

Chemical Sciences

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

More information

Created

10/7/2017