Electrostatic-driven ridge formation on nanoparticles coated with charged end-group ligands

Peijun Guo, Rastko Sknepnek, Monica Olvera de la Cruz

    Research output: Contribution to journalArticle

    24 Citations (Scopus)

    Abstract

    Using coarse-grained molecular dynamics simulations, we investigate the surface patterns of charged end-group ligands attached to faceted nanoparticles. A competition between electrostatic repulsion and hydrophobic ligand ligand attraction leads to the formation of a number of different conformations of the ligand coatings. The most prominent conformation in icosahedral nanopartides is a ridgelike structure that makes their surfaces highly anisotropic. Meanwhile, bundles seem more prominent than ridges for tetrahedral, cubic, octahedral, and dodecahedral nanoparticles of diameters comparable to the chain length. The applicability of the Debye-Huckel theory to describe the ridges is confirmed by comparing simulations with explicit ion simulations. We argue that a tunable ligand-coating pattern can be used as a simple and robust tool for achieving direction-dependent interactions between nanoparticles and provide control of their assembly into composite materials with a desired symmetry.

    Original languageEnglish
    Pages (from-to)6484-6490
    Number of pages7
    JournalJournal of Physical Chemistry C
    Volume115
    Issue number14
    DOIs
    Publication statusPublished - 14 Apr 2011

    Keywords

    • SOLVENTS
    • ORGANIZATION
    • LIVING RADICAL POLYMERIZATION
    • MOLECULAR-DYNAMICS SIMULATIONS
    • BRUSHES
    • DNA
    • BEHAVIOR
    • GOLD NANOPARTICLES
    • EQUILIBRIUM
    • POLYELECTROLYTES

    Cite this

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    title = "Electrostatic-driven ridge formation on nanoparticles coated with charged end-group ligands",
    abstract = "Using coarse-grained molecular dynamics simulations, we investigate the surface patterns of charged end-group ligands attached to faceted nanoparticles. A competition between electrostatic repulsion and hydrophobic ligand ligand attraction leads to the formation of a number of different conformations of the ligand coatings. The most prominent conformation in icosahedral nanopartides is a ridgelike structure that makes their surfaces highly anisotropic. Meanwhile, bundles seem more prominent than ridges for tetrahedral, cubic, octahedral, and dodecahedral nanoparticles of diameters comparable to the chain length. The applicability of the Debye-Huckel theory to describe the ridges is confirmed by comparing simulations with explicit ion simulations. We argue that a tunable ligand-coating pattern can be used as a simple and robust tool for achieving direction-dependent interactions between nanoparticles and provide control of their assembly into composite materials with a desired symmetry.",
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    author = "Peijun Guo and Rastko Sknepnek and {de la Cruz}, {Monica Olvera}",
    year = "2011",
    month = "4",
    day = "14",
    doi = "10.1021/jp201598k",
    language = "English",
    volume = "115",
    pages = "6484--6490",
    journal = "Journal of Physical Chemistry C",
    issn = "1932-7447",
    publisher = "American Chemical Society",
    number = "14",

    }

    Electrostatic-driven ridge formation on nanoparticles coated with charged end-group ligands. / Guo, Peijun; Sknepnek, Rastko; de la Cruz, Monica Olvera.

    In: Journal of Physical Chemistry C, Vol. 115, No. 14, 14.04.2011, p. 6484-6490.

    Research output: Contribution to journalArticle

    TY - JOUR

    T1 - Electrostatic-driven ridge formation on nanoparticles coated with charged end-group ligands

    AU - Guo, Peijun

    AU - Sknepnek, Rastko

    AU - de la Cruz, Monica Olvera

    PY - 2011/4/14

    Y1 - 2011/4/14

    N2 - Using coarse-grained molecular dynamics simulations, we investigate the surface patterns of charged end-group ligands attached to faceted nanoparticles. A competition between electrostatic repulsion and hydrophobic ligand ligand attraction leads to the formation of a number of different conformations of the ligand coatings. The most prominent conformation in icosahedral nanopartides is a ridgelike structure that makes their surfaces highly anisotropic. Meanwhile, bundles seem more prominent than ridges for tetrahedral, cubic, octahedral, and dodecahedral nanoparticles of diameters comparable to the chain length. The applicability of the Debye-Huckel theory to describe the ridges is confirmed by comparing simulations with explicit ion simulations. We argue that a tunable ligand-coating pattern can be used as a simple and robust tool for achieving direction-dependent interactions between nanoparticles and provide control of their assembly into composite materials with a desired symmetry.

    AB - Using coarse-grained molecular dynamics simulations, we investigate the surface patterns of charged end-group ligands attached to faceted nanoparticles. A competition between electrostatic repulsion and hydrophobic ligand ligand attraction leads to the formation of a number of different conformations of the ligand coatings. The most prominent conformation in icosahedral nanopartides is a ridgelike structure that makes their surfaces highly anisotropic. Meanwhile, bundles seem more prominent than ridges for tetrahedral, cubic, octahedral, and dodecahedral nanoparticles of diameters comparable to the chain length. The applicability of the Debye-Huckel theory to describe the ridges is confirmed by comparing simulations with explicit ion simulations. We argue that a tunable ligand-coating pattern can be used as a simple and robust tool for achieving direction-dependent interactions between nanoparticles and provide control of their assembly into composite materials with a desired symmetry.

    KW - SOLVENTS

    KW - ORGANIZATION

    KW - LIVING RADICAL POLYMERIZATION

    KW - MOLECULAR-DYNAMICS SIMULATIONS

    KW - BRUSHES

    KW - DNA

    KW - BEHAVIOR

    KW - GOLD NANOPARTICLES

    KW - EQUILIBRIUM

    KW - POLYELECTROLYTES

    U2 - 10.1021/jp201598k

    DO - 10.1021/jp201598k

    M3 - Article

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    SP - 6484

    EP - 6490

    JO - Journal of Physical Chemistry C

    JF - Journal of Physical Chemistry C

    SN - 1932-7447

    IS - 14

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