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 journalArticlepeer-review

12 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

Original languageEnglish
Pages (from-to)11937-11943
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number34
DOIs
Publication statusPublished - Sep 14 2012
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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