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

AuthorsSaiz-Poseu, Javier ; Martínez-Otero, Alberto ; Roussel, Thomas J. ; Hui, Joseph K.-H.; Montero, Mavis L.; Faraudo, Jordi ; Ruiz Molina, Daniel
Issue Date2012
PublisherRoyal Society of Chemistry (UK)
CitationPhysical Chemistry Chemical Physics 14(34): 11937-11943 (2012)
AbstractThis 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.
Identifiersdoi: 10.1039/C2CP41407D
issn: 1463-9076
e-issn: 1463-9084
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(CIN2) Artículos
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