Observation and modeling of conformational molecular structures driving the self-assembly of tri-adamantyl benzene on Ag(111)

Bastien Calmettes, Nicolas Estrampes, Christophe Coudret, Thomas J. Roussel, Jordi Faraudo, Roland Coratger

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    Abstract

    © 2016 the Owner Societies. The self-organization of tri-adamantyl (TAB) benzene molecules has been investigated using low temperature scanning tunneling microscopy (LT-STM). The molecular structures have also been studied using molecular modeling. In particular, these calculations have been performed on large areas (1000 nm2) from the atomic structure of the molecular building block, combining molecular dynamics (MD) and Monte-Carlo (MC) approaches. These investigations show that the structure of the molecule and its flexibility allow for the formation of different networks as a function of surface coverage. The calculations demonstrate that the stability of the largest structures is obtained through the increase of the interfacial energy induced by the rotation of the adamantyl groups, a behavior whose consequences explain the subtle contrasts observed in the experimental STM images.
    Original languageEnglish
    Pages (from-to)20281-20289
    JournalPhysical Chemistry Chemical Physics
    Volume18
    Issue number30
    DOIs
    Publication statusPublished - 1 Jan 2016

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    Calmettes, B., Estrampes, N., Coudret, C., Roussel, T. J., Faraudo, J., & Coratger, R. (2016). Observation and modeling of conformational molecular structures driving the self-assembly of tri-adamantyl benzene on Ag(111). Physical Chemistry Chemical Physics, 18(30), 20281-20289. https://doi.org/10.1039/c5cp06733b