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Title: Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms

Abstract

We report that chemical vapor deposition (CVD) utilizing metal cluster nanoparticle catalysts is commonly used to synthesize carbon nanotubes (CNT), with oxygen-containing species such as water or alcohol included in the feedstock for enhanced yield. However, the etching effect of these additives on the growth mechanism has rarely been investigated, despite evidence suggesting that etching potentially affects the chirality distribution of product CNTs. We used quantum chemical methods to study how water-based etchant radicals (OH and H) may enhance the chiral selectivity during CVD growth using CNT cap models. Chemical reactivities of the caps with the etchant radicals were evaluated using density functional theory (DFT). It was found that the reactivities on the cap edges correlate with the chirality of the caps. Finally, these results suggest that proper selection of etchant species can provide opportunities for selective chirality control of the product CNTs.

Authors:
 [1]; ORCiD logo [1];  [2]; ORCiD logo [2]; ORCiD logo [3]
  1. Nagoya University (Japan)
  2. The University of Newcastle, Callaghan (Australia)
  3. Nagoya University (Japan); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1488723
Alternate Identifier(s):
OSTI ID: 1485693
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Computational Chemistry
Additional Journal Information:
Journal Volume: 40; Journal Issue: 2; Journal ID: ISSN 0192-8651
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; carbon nanotubes; CVD synthesis; etching effects; chiral selectivity

Citation Formats

Kimura, Ryuto, Hijikata, Yuh, Eveleens, Clothilde A., Page, Alister J., and Irle, Stephan. Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms. United States: N. p., 2018. Web. doi:10.1002/jcc.25610.
Kimura, Ryuto, Hijikata, Yuh, Eveleens, Clothilde A., Page, Alister J., & Irle, Stephan. Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms. United States. doi:10.1002/jcc.25610.
Kimura, Ryuto, Hijikata, Yuh, Eveleens, Clothilde A., Page, Alister J., and Irle, Stephan. Wed . "Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms". United States. doi:10.1002/jcc.25610. https://www.osti.gov/servlets/purl/1488723.
@article{osti_1488723,
title = {Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms},
author = {Kimura, Ryuto and Hijikata, Yuh and Eveleens, Clothilde A. and Page, Alister J. and Irle, Stephan},
abstractNote = {We report that chemical vapor deposition (CVD) utilizing metal cluster nanoparticle catalysts is commonly used to synthesize carbon nanotubes (CNT), with oxygen-containing species such as water or alcohol included in the feedstock for enhanced yield. However, the etching effect of these additives on the growth mechanism has rarely been investigated, despite evidence suggesting that etching potentially affects the chirality distribution of product CNTs. We used quantum chemical methods to study how water-based etchant radicals (OH and H) may enhance the chiral selectivity during CVD growth using CNT cap models. Chemical reactivities of the caps with the etchant radicals were evaluated using density functional theory (DFT). It was found that the reactivities on the cap edges correlate with the chirality of the caps. Finally, these results suggest that proper selection of etchant species can provide opportunities for selective chirality control of the product CNTs.},
doi = {10.1002/jcc.25610},
journal = {Journal of Computational Chemistry},
number = 2,
volume = 40,
place = {United States},
year = {2018},
month = {12}
}

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