Coordination-directed self-assembly of M12L24 nanocage: Effects of kinetic trapping on the assembly process

Makoto Yoneya, Seiji Tsuzuki, Tomohiko Yamaguchi, Sota Sato, Makoto Fujita

    Research output: Contribution to journalArticlepeer-review

    45 Citations (Scopus)


    We demonstrate the spontaneous formation of spherical complex M 12L24, which is composed of 12 palladium ions and 24 bidentate ligands, by molecular dynamics simulations. In contrast to our previous study on the smaller M6L8 cage, we found that the larger M12L24 self-assembly process involves noticeable kinetic trapping at lower nuclearity complexes, e.g., M6L 12, M8L16, and M9L18. We also found that the kinetic trapping behaviors sensitively depend on the bend angle of ligands and the metal-ligand binding strength. Our results show that these kinetic effects, that have generally been neglected, are important factor in self-assembly structure determination of larger complexes as M 12L24 in this study.

    Original languageEnglish
    Pages (from-to)1290-1296
    Number of pages7
    JournalACS Nano
    Issue number2
    Publication statusPublished - 2014 Feb 25


    • kinetic trapping
    • metal-ligand coordination
    • molecular dynamics simulation
    • nanocage
    • self-assembly

    ASJC Scopus subject areas

    • Materials Science(all)
    • Engineering(all)
    • Physics and Astronomy(all)

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