Study of Alkylthiolate Self-assembled Monolayers on Au(111) Using a Semilocal meta-GGA Density Functional

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  • Lara Ferrighi, Denmark
  • Yun-xiang Pan, Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, Denmark
  • Henrik Grönbeck, Department of Applied Physics and Competence Centre for Catalysis, Chalmers University of Technology, Sweden
  • Bjørk Hammer
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.
Original languageEnglish
JournalThe Journal of Physical Chemistry Part C
Pages (from-to)7374–7379
Number of pages6
Publication statusPublished - 6 Mar 2012

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