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

Abstract

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.

Authors:
ORCiD logo [1];  [1];  [2];  [1];  [2];  [2];  [1]
  1. Princeton Univ., NJ (United States)
  2. Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Princeton Univ., NJ (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1543813
Alternate Identifier(s):
OSTI ID: 1471804
Grant/Contract Number:  
[AC02-09CH11466; AC0209CH11466]
Resource Type:
Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
[ Journal Volume: 10; Journal Issue: 47]; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Science & Technology - Other Topics; Materials Science; Physics

Citation Formats

Santra, Biswajit, Ko, Hsin-Yu, Yeh, Yao-Wen, Martelli, Fausto, Kaganovich, Igor, Raitses, Yevgeny, and Car, Roberto. Root-growth of boron nitride nanotubes: experiments and ab initio simulations. United States: N. p., 2018. Web. doi:10.1039/c8nr06217j.
Santra, Biswajit, Ko, Hsin-Yu, Yeh, Yao-Wen, Martelli, Fausto, Kaganovich, Igor, Raitses, Yevgeny, & Car, Roberto. Root-growth of boron nitride nanotubes: experiments and ab initio simulations. United States. doi:10.1039/c8nr06217j.
Santra, Biswajit, Ko, Hsin-Yu, Yeh, Yao-Wen, Martelli, Fausto, Kaganovich, Igor, Raitses, Yevgeny, and Car, Roberto. Tue . "Root-growth of boron nitride nanotubes: experiments and ab initio simulations". United States. doi:10.1039/c8nr06217j. https://www.osti.gov/servlets/purl/1543813.
@article{osti_1543813,
title = {Root-growth of boron nitride nanotubes: experiments and ab initio simulations},
author = {Santra, Biswajit and Ko, Hsin-Yu and Yeh, Yao-Wen and Martelli, Fausto and Kaganovich, Igor and Raitses, Yevgeny and Car, Roberto},
abstractNote = {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.},
doi = {10.1039/c8nr06217j},
journal = {Nanoscale},
number = [47],
volume = [10],
place = {United States},
year = {2018},
month = {8}
}

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