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Self-assembly of a catechol-based macrocycle at the liquid–solid interface: experiments and molecular dynamics simulations
dc.creator | Saiz Poseu, Javier | |
dc.creator | Martínez Otero, Alberto | |
dc.creator | Roussel, Thomas | |
dc.creator | Hui, Joseph K. H. | |
dc.creator | Montero Villalobos, Mavis Lili | |
dc.creator | Urcuyo Solórzano, Roberto | |
dc.creator | MacLachlan, Mark J. | |
dc.creator | Faraudo, Jordi | |
dc.creator | Ruiz Molina, Daniel | |
dc.date.accessioned | 2022-03-15T16:15:01Z | |
dc.date.available | 2022-03-16T13:00:11Z | |
dc.date.issued | 2012 | |
dc.identifier.citation | https://pubs.rsc.org/en/content/articlelanding/2012/cp/c2cp41407d/unauth | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | https://hdl.handle.net/10669/86054 | |
dc.description.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. | en |
dc.format.extent | 11937-11943 | |
dc.language.iso | Inglés | |
dc.source | Physical Chemistry Chemical Physics(14), pp. 11937-11943 | |
dc.subject | Experiments | en |
dc.subject | Molecular dynamics | en |
dc.subject | Simulations | en |
dc.title | Self-assembly of a catechol-based macrocycle at the liquid–solid interface: experiments and molecular dynamics simulations | en |
dc.type | artículo original | |
dc.identifier.doi | 10.1039/C2CP41407D | |
dc.description.procedence | UCR::Vicerrectoría de Investigación::Unidades de Investigación::Ciencias Básicas::Centro de Investigación en Electroquímica y Energía Química (CELEQ) |
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