Root-growth of boron nitride nanotubes: experiments and ab initio simulations

Santra, Biswajit; Ko, Hsin-Yu; Yeh, Yao-Wen; Martelli, Fausto; Kaganovich, Igor; Raitses, Yevgeny; Car, Roberto

doi:10.1039/c8nr06217j

Title: Root-growth of boron nitride nanotubes: experiments and ab initio simulations

Journal Article · 27 August 2018 · Nanoscale

DOI: https://doi.org/10.1039/c8nr06217j · OSTI ID:1543813

^[1]; Ko, Hsin-Yu ^[1]; Yeh, Yao-Wen ^[2]; Martelli, Fausto ^[1]; Kaganovich, Igor ^[2]; Raitses, Yevgeny ^[2]; Car, Roberto ^[1]

Princeton Univ., NJ (United States)
Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States)

We have synthesized boron nitride nanotubes (BNNTs) in an arc in presence of boron and nitrogen species. We find that BNNTs are often attached to large nanoparticles, suggesting that root-growth is a likely mechanism for their formation. Moreover, the tube-end nanoparticles are composed of boron, without transition metals, indicating that transition metals are not necessary for the arc synthesis of BNNTs. To gain further insight into this process we have studied key mechanisms for root growth of BNNTs on the surface of a liquid boron droplet by ab initio molecular dynamics simulations. We find that nitrogen atoms reside predominantly on the droplet surface where they organize to form boron nitride islands below 2400 K. To minimize contact with the liquid particle underneath, the islands assume non-planar configurations that are likely precursors for the thermal nucleation of cap structures. Once formed, the caps are stable and can easily incorporate nitrogen and boron atoms at their base, resulting in further growth. Our simulations support the root-growth mechanism of BNNTs and provide comprehensive evidence of the active role played by liquid boron.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-09CH11466

OSTI ID:: 1543813

Alternate ID(s):: OSTI ID: 1471804

Journal Information:: Nanoscale, Journal Name: Nanoscale Journal Issue: 47 Vol. 10; ISSN NANOHL; ISSN 2040-3364

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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