Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes

Simple item page
dc.citation.firstpage31586en_US
dc.citation.issueNumber45en_US
dc.citation.journalTitleACS Nanoen_US
dc.citation.lastpage31595en_US
dc.citation.volumeNumber18en_US
dc.contributor.authorHisama, Kaoruen_US
dc.contributor.authorBets, Ksenia V.en_US
dc.contributor.authorGupta, Nitanten_US
dc.contributor.authorYoshikawa, Ryoen_US
dc.contributor.authorZheng, Yongjiaen_US
dc.contributor.authorWang, Shuhuien_US
dc.contributor.authorLiu, Mingen_US
dc.contributor.authorXiang, Rongen_US
dc.contributor.authorOtsuka, Keigoen_US
dc.contributor.authorChiashi, Shoheien_US
dc.contributor.authorYakobson, Boris I.en_US
dc.contributor.authorMaruyama, Shigeoen_US
dc.date.accessioned2025-01-09T20:17:02Zen_US
dc.date.available2025-01-09T20:17:02Zen_US
dc.date.issued2024en_US
dc.description.abstractRecent advances in low-dimensional materials have enabled the synthesis of single-walled carbon nanotubes encapsulated in hexagonal boron nitride (BN) nanotubes (SWCNT@BNNT), creating one-dimensional van der Waals (vdW) heterostructures. However, controlling the quality and crystallinity of BNNT on the surface of SWCNTs using chemical vapor deposition (CVD) remains a challenge. To better understand the growth mechanism of the BNNT in SWCNT@BNNT, we conducted molecular dynamics (MD) simulations using empirical potentials. The simulation results suggest that spontaneous BN nucleation is unlikely to occur on the outer surface of the SWCNT when we assume only vdW interaction between the BN and SWCNT layers. However, we observe the elongation of the BNNT when a short BNNT is provided as a seed nucleus on the SWCNT. This grown BNNT structure, with its sharply cut edges, aligns with experimental observations made using transmission electron microscopy (TEM). Moreover, the edge-reconstruction process favors zigzag B edges, which exhibit low edge energy according to the ReaxFF potential. Our simulation successfully provides insights into the catalyst-free growth process of this one-dimensional vdW heterostructure.en_US
dc.identifier.citationHisama, K., Bets, K. V., Gupta, N., Yoshikawa, R., Zheng, Y., Wang, S., Liu, M., Xiang, R., Otsuka, K., Chiashi, S., Yakobson, B. I., & Maruyama, S. (2024). Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes. ACS Nano, 18(45), 31586–31595. https://doi.org/10.1021/acsnano.4c13792en_US
dc.identifier.digitalhisama-et-al-2024en_US
dc.identifier.doihttps://doi.org/10.1021/acsnano.4c13792en_US
dc.identifier.urihttps://hdl.handle.net/1911/118132en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsExcept where otherwise noted, this work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives (CC BY-NC-ND) license. Permission to reuse, publish, or reproduce the work beyond the terms of the license or beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.en_US
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/en_US
dc.titleMolecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubesen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
hisama-et-al-2024.pdf
Size:
6.89 MB
Format:
Adobe Portable Document Format
Download
Collections
Faculty Publications