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 journalArticle

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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

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liquid-solid interfaces
Self assembly
Molecular dynamics
self assembly
molecular dynamics
Computer simulation
Liquids
surface reactions
Desorption
X ray photoelectron spectroscopy
simulation
desorption
Experiments
Molecules
Schiff Bases
spacers
imines
molecules
Imaging techniques
Adsorption

All Science Journal Classification (ASJC) codes

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

Cite this

Self-assembly of a catechol-based macrocycle at the liquid-solid interface : Experiments and molecular dynamics simulations. / Saiz-Poseu, Javier; Martínez-Otero, Alberto; Roussel, Thomas; Hui, Joseph K.H.; Montero, Mavis L.; Urcuyo, Roberto; MacLachlan, Mark J.; Faraudo, Jordi; Ruiz-Molina, Daniel.

In: Physical Chemistry Chemical Physics, Vol. 14, No. 34, 14.09.2012, p. 11937-11943.

Research output: Contribution to journalArticle

Saiz-Poseu, J, Martínez-Otero, A, Roussel, T, Hui, JKH, Montero, ML, Urcuyo, R, MacLachlan, MJ, Faraudo, J & Ruiz-Molina, D 2012, 'Self-assembly of a catechol-based macrocycle at the liquid-solid interface: Experiments and molecular dynamics simulations', Physical Chemistry Chemical Physics, vol. 14, no. 34, pp. 11937-11943. https://doi.org/10.1039/c2cp41407d
Saiz-Poseu, Javier ; Martínez-Otero, Alberto ; Roussel, Thomas ; Hui, Joseph K.H. ; Montero, Mavis L. ; Urcuyo, Roberto ; MacLachlan, Mark J. ; Faraudo, Jordi ; Ruiz-Molina, Daniel. / Self-assembly of a catechol-based macrocycle at the liquid-solid interface : Experiments and molecular dynamics simulations. In: Physical Chemistry Chemical Physics. 2012 ; Vol. 14, No. 34. pp. 11937-11943.
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