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:
-
[1];
- Princeton Univ., NJ (United States)
- Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (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. https://doi.org/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. https://doi.org/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}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 3 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Growth of Carbon Nanotubes on Metal Nanoparticles: A Microscopic Mechanism from Ab Initio Molecular Dynamics Simulations
journal, August 2005
- Raty, Jean-Yves; Gygi, François; Galli, Giulia
- Physical Review Letters, Vol. 95, Issue 9
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
An all-optical, in situ diagnostic for large molecule and nanoparticle detection
conference, February 2017
- Gerakis, Alexandros; Shneider, Mikhail N.; Stratton, Brentley C.
- SPIE LASE, SPIE Proceedings
Synthesis of boron nitride nanotubes via chemical vapour deposition: a comprehensive review
journal, January 2015
- Ahmad, Pervaiz; Khandaker, Mayeen Uddin; Khan, Ziaul Raza
- RSC Advances, Vol. 5, Issue 44
Local-order metric for condensed-phase environments
journal, February 2018
- Martelli, Fausto; Ko, Hsin-Yu; Oğuz, Erdal C.
- Physical Review B, Vol. 97, Issue 6
Atomic-Scale In-situ Observation of Carbon Nanotube Growth from Solid State Iron Carbide Nanoparticles
journal, July 2008
- Yoshida, Hideto; Takeda, Seiji; Uchiyama, Tetsuya
- Nano Letters, Vol. 8, Issue 7
Scaled Synthesis of Boron Nitride Nanotubes, Nanoribbons, and Nanococoons Using Direct Feedstock Injection into an Extended-Pressure, Inductively-Coupled Thermal Plasma
journal, July 2014
- Fathalizadeh, Aidin; Pham, Thang; Mickelson, William
- Nano Letters, Vol. 14, Issue 8
Nanotube growth during annealing of mechanically milled Boron
journal, January 2003
- Fitz Gerald, J. D.; Chen, Y.; Conway, M. J.
- Applied Physics A: Materials Science & Processing, Vol. 76, Issue 1
Influence of nitriding gases on the growth of boron nitride nanotubes
journal, June 2007
- Yu, Jun; Li, Bill C. P.; Zou, Jin
- Journal of Materials Science, Vol. 42, Issue 11
Hydrogen-Catalyzed, Pilot-Scale Production of Small-Diameter Boron Nitride Nanotubes and Their Macroscopic Assemblies
journal, May 2014
- Kim, Keun Su; Kingston, Christopher T.; Hrdina, Amy
- ACS Nano, Vol. 8, Issue 6
Detection of nanoparticles in carbon arc discharge with laser-induced incandescence
journal, June 2017
- Yatom, S.; Bak, J.; Khrabryi, A.
- Carbon, Vol. 117
A comprehensive analysis of the CVD growth of boron nitride nanotubes
journal, May 2012
- Pakdel, Amir; Zhi, Chunyi; Bando, Yoshio
- Nanotechnology, Vol. 23, Issue 21
Root-Growth Mechanism for Single-Walled Boron Nitride Nanotubes in Laser Vaporization Technique
journal, December 2007
- Arenal, Raul; Stephan, Odile; Cochon, Jean-Lou
- Journal of the American Chemical Society, Vol. 129, Issue 51
Scalable manufacturing of boron nitride nanotubes and their assemblies: a review
journal, December 2016
- Kim, Keun Su; Kim, Myung Jong; Park, Cheol
- Semiconductor Science and Technology, Vol. 32, Issue 1
Boron Nitride Nanotubes and Nanosheets
journal, May 2010
- Golberg, Dmitri; Bando, Yoshio; Huang, Yang
- ACS Nano, Vol. 4, Issue 6
Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study
journal, November 2011
- Neyts, Erik C.; van Duin, Adri C. T.; Bogaerts, Annemie
- Journal of the American Chemical Society, Vol. 133, Issue 43
Quantitative imaging of carbon dimer precursor for nanomaterial synthesis in the carbon arc
journal, February 2018
- Vekselman, V.; Khrabry, A.; Kaganovich, I.
- Plasma Sources Science and Technology, Vol. 27, Issue 2
Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review
journal, February 2015
- Page, A. J.; Ding, F.; Irle, S.
- Reports on Progress in Physics, Vol. 78, Issue 3
Norm-Conserving Pseudopotentials
journal, November 1979
- Hamann, D. R.; Schlüter, M.; Chiang, C.
- Physical Review Letters, Vol. 43, Issue 20
Stable synthesis of few-layered boron nitride nanotubes by anodic arc discharge
journal, June 2017
- Yeh, Yao-Wen; Raitses, Yevgeny; Koel, Bruce E.
- Scientific Reports, Vol. 7, Issue 1
Synthesis of boron nitride nanotubes and nanocapsules with LaB6
journal, March 2001
- Kuno, Masaki; Oku, Takeo; Suganuma, Katsuaki
- Diamond and Related Materials, Vol. 10, Issue 3-7
Nanococoon seeds for BN nanotube growth
journal, December 2003
- Altoe, M. V. P.; Sprunck, J. P.; Gabriel, J. -C. P.
- Journal of Materials Science, Vol. 38, Issue 24
Very long single- and few-walled boron nitride nanotubes via the pressurized vapor/condenser method
journal, November 2009
- Smith, Michael W.; Jordan, Kevin C.; Park, Cheol
- Nanotechnology, Vol. 20, Issue 50, Article No. 505604
Boron Nitride Nanotubes
journal, August 1995
- Chopra, N. G.; Luyken, R. J.; Cherrey, K.
- Science, Vol. 269, Issue 5226
Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle
journal, October 2009
- Ohta, Yasuhito; Okamoto, Yoshiko; Page, Alister J.
- ACS Nano, Vol. 3, Issue 11
Synthesis of boron nitride nanotubes at low temperatures using reactive ball milling
journal, January 1999
- Chen, Y.; Fitz Gerald, J.; Williams, J. S.
- Chemical Physics Letters, Vol. 299, Issue 3-4
In situ Observations of Catalyst Dynamics during Surface-Bound Carbon Nanotube Nucleation
journal, March 2007
- Hofmann, Stephan; Sharma, Renu; Ducati, Caterina
- Nano Letters, Vol. 7, Issue 3
Atomistic simulation of the growth of defect-free carbon nanotubes
journal, January 2015
- Xu, Ziwei; Yan, Tianying; Ding, Feng
- Chemical Science, Vol. 6, Issue 8
Catalyst-free synthesis of boron nitride single-wall nanotubes with a preferred zig-zag configuration
journal, September 2001
- Lee, R. S.; Gavillet, J.; Chapelle, M. Lamy de la
- Physical Review B, Vol. 64, Issue 12
Role of Hydrogen in High-Yield Growth of Boron Nitride Nanotubes at Atmospheric Pressure by Induction Thermal Plasma
journal, January 2018
- Kim, Keun Su; Couillard, Martin; Shin, Homin
- ACS Nano, Vol. 12, Issue 1
Boron Nitride Nanotubes with Reduced Numbers of Layers Synthesized by Arc Discharge
journal, June 1996
- Loiseau, A.; Willaime, F.; Demoncy, N.
- Physical Review Letters, Vol. 76, Issue 25
Root-Growth Mechanism for Single-Wall Carbon Nanotubes
journal, December 2001
- Gavillet, J.; Loiseau, A.; Journet, C.
- Physical Review Letters, Vol. 87, Issue 27
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors
journal, December 2015
- Khalilov, Umedjon; Bogaerts, Annemie; Neyts, Erik C.
- Nature Communications, Vol. 6, Issue 1
Mass-production of boron nitride double-wall nanotubes and nanococoons
journal, January 2000
- Cumings, John; Zettl, A.
- Chemical Physics Letters, Vol. 316, Issue 3-4, p. 211-216
Boron nitride nanotubes
journal, January 1998
- Loiseau, A.; Willaime, F.; Demoncy, N.
- Carbon, Vol. 36, Issue 5-6
Works referencing / citing this record:
Determining the gas composition for the growth of BNNTs using a thermodynamic approach
journal, January 2019
- Khrabry, Alexander; Kaganovich, Igor D.; Yatom, Shurik
- Physical Chemistry Chemical Physics, Vol. 21, Issue 24
Three metallic BN polymorphs: 1D multi-threaded conduction in a 3D network
journal, January 2020
- Xiong, Mei; Gao, Zhibin; Luo, Kun
- Physical Chemistry Chemical Physics, Vol. 22, Issue 2
Unravelling the contribution of local structures to the anomalies of water: The synergistic action of several factors
journal, March 2019
- Martelli, Fausto
- The Journal of Chemical Physics, Vol. 150, Issue 9