Role of Adatoms for the Adsorption of F4TCNQ on Au(111)

Richard Berger, Andreas Jeindl, Lukas Hörmann, Oliver Hofmann*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Organic adlayers on inorganic substrates often contain adatoms, which can be incorporated within the adsorbed molecular species, forming two-dimensional metal–organic frameworks at the substrate surface. The interplay between native adatoms and adsorbed molecules significantly changes various adlayer properties such as the adsorption geometry, the bond strength between the substrate and the adsorbed species, or the work function at the interface. Here, we use dispersion-corrected density functional theory to gain insight into the energetics that drive the incorporation of native adatoms within molecular adlayers based on the prototypical, experimentally well-characterized system of F4TCNQ on Au(111). We explain the adatom-induced modifications in the adsorption geometry and the adsorption energy based on the electronic structure and charge transfer at the interface.
Original languageEnglish
Pages (from-to)7718-7727
Number of pages10
JournalJournal of Physical Chemistry C
Issue number17
Publication statusPublished - 5 May 2022

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

Fields of Expertise

  • Advanced Materials Science

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