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.





van der Waals


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 (2010-2017)

Materials Science

Subject Categories

Physical Sciences

Chemical Sciences


Basic sciences


C3SE (Chalmers Centre for Computational Science and Engineering)

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