artículo científico
Self-assembly of a catechol-based macrocycle at the liquid–solid interface: experiments and molecular dynamics simulations
Fecha
2012Registro en:
1463-9076
10.1039/C2CP41407D
Autor
Saiz Poseu, Javier
Martínez Otero, Alberto
Roussel, Thomas
Hui, Joseph K. H.
Montero Villalobos, Mavis Lili
Urcuyo Solórzano, Roberto
MacLachlan, Mark J.
Faraudo, Jordi
Ruiz Molina, Daniel
Institución
Resumen
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.