Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume

Predrag S. Krstic, Longtao Han, Stephan Irle, Hiromi Nakai

    Research output: Contribution to journalArticle

    8 Citations (Scopus)

    Abstract

    We performed nanosecond timescale computer simulations of clusterization and agglomeration processes of boron nitride (BN) nanostructures in hot, high pressure gas, starting from eleven different atomic and molecular precursor systems containing boron, nitrogen and hydrogen at various temperatures from 1500 to 6000 K. The synthesized BN nanostructures self-assemble in the form of cages, flakes, and tubes as well as amorphous structures. The simulations facilitate the analysis of chemical dynamics and we are able to predict the optimal conditions concerning temperature and chemical precursor composition for controlling the synthesis process in a high temperature gas volume, at high pressure. We identify the optimal precursor/temperature choices that lead to the nanostructures of highest quality with the highest rate of synthesis, using a novel parameter of the quality of the synthesis (PQS). Two distinct mechanisms of BN nanotube growth were found, neither of them based on the root-growth process. The simulations were performed using quantum-classical molecular dynamics (QCMD) based on the density-functional tight-binding (DFTB) quantum mechanics in conjunction with a divide-and-conquer (DC) linear scaling algorithm, as implemented in the DC-DFTB-K code, enabling the study of systems as large as 1300 atoms in canonical NVT ensembles for 1 ns time.

    Original languageEnglish
    Pages (from-to)3803-3819
    Number of pages17
    JournalChemical Science
    Volume9
    Issue number15
    DOIs
    Publication statusPublished - 2018 Jan 1

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    Nanostructures
    Gases
    Temperature
    Boron
    Quantum theory
    Nanotubes
    Molecular dynamics
    Hydrogen
    Nitrogen
    Agglomeration
    Atoms
    boron nitride
    Computer simulation
    Chemical analysis

    ASJC Scopus subject areas

    • Chemistry(all)

    Cite this

    Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume. / Krstic, Predrag S.; Han, Longtao; Irle, Stephan; Nakai, Hiromi.

    In: Chemical Science, Vol. 9, No. 15, 01.01.2018, p. 3803-3819.

    Research output: Contribution to journalArticle

    Krstic, Predrag S. ; Han, Longtao ; Irle, Stephan ; Nakai, Hiromi. / Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume. In: Chemical Science. 2018 ; Vol. 9, No. 15. pp. 3803-3819.
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