Tuning the adsorption of aromatic molecules on platinum via halogenation

Rengin Pekoz, Karen Johnston, Davide Donadio

Research output: Contribution to journalArticle

18 Citations (Scopus)
107 Downloads (Pure)


The interaction of aromatic molecules with metal surfaces is of key relevance for the functionality of molecular electronics and organic electronics devices. One way to control and tune the binding properties of molecules to metals is chemical functionalization. The adsorption of halogenated benzene molecules on the (111) surface of platinum is here investigated by density functional theory calculations with nonlocal van der Waals correlation functional. It is found that these systems exhibit a bistable adsorption energy profile with (meta)stable chemisorption and physisorption states separated by a potential energy barrier. The relative stability of these states can be tuned by functionalizing benzene with a different number or type of halogen atoms. Our results suggest a simple rational molecular design to achieve the desired interfacial binding in organic electronic devices and in composites with interfaces between large aromatic molecules and metals.
Original languageEnglish
Pages (from-to)6235–6241
Number of pages7
JournalJournal of Physical Chemistry C
Issue number12
Publication statusPublished - 10 Mar 2014


  • aromatic molecules
  • platinum
  • halogen atoms
  • halogenation

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  • Activities

    • 5 Invited talk
    • 2 Participation in conference
    • 1 Key-note speaker and plenary lectures at conferences

    CECAM Workshop on Modeling Metal-based Nanoparticles: environment and dynamical effects

    Karen Johnston (Invited speaker)

    3 Dec 20185 Dec 2018

    Activity: Talk or presentation typesInvited talk

    RSC Theoretical Chemistry Group conference

    Karen Johnston (Invited speaker)

    16 Jul 201818 Jul 2018

    Activity: Talk or presentation typesInvited talk

    Multiscale modelling of surfaces and interfaces

    Karen Johnston (Invited speaker)

    14 May 2018

    Activity: Talk or presentation typesInvited talk

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