Self-assembly of a catechol-based macrocycle at the liquid-solid interface: Experiments and molecular dynamics simulations

Javier Saiz-Poseu, Alberto Martínez-Otero, Thomas Roussel, Joseph K.H. Hui, Mavis L. Montero, Roberto Urcuyo, Mark J. MacLachlan, Jordi Faraudo, Daniel Ruiz-Molina

    Research output: Contribution to journalArticleResearchpeer-review

    11 Citations (Scopus)

    Abstract

    This combined experimental (STM, XPS) and molecular dynamics simulation study highlights the complex and subtle interplay of solvent effects and surface interactions on the 2-D self-assembly pattern of a Schiff-base macrocycle containing catechol moieties at the liquid-solid interface. STM imaging reveals a hexagonal ordering of the macrocycles at the n-tetradecane/Au(111) interface, compatible with a desorption of the lateral chains of the macrocycle. Interestingly, all the triangular-shaped macrocycles are oriented in the same direction, avoiding a close-packed structure. XPS experiments indicate the presence of a strong macrocycle-surface interaction. Also, MD simulations reveal substantial solvent effects. In particular, we find that co-adsorption of solvent molecules with the macrocycles induces desorption of lateral chains, and the solvent molecules act as spacers stabilizing the open self-assembly pattern. This journal is © 2012 the Owner Societies.
    Original languageEnglish
    Pages (from-to)11937-11943
    JournalPhysical Chemistry Chemical Physics
    Volume14
    Issue number34
    DOIs
    Publication statusPublished - 14 Sep 2012

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