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

Kimura, Ryuto; Hijikata, Yuh; Eveleens, Clothilde A.; Page, Alister J.; Irle, Stephan

doi:10.1002/jcc.25610

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

Journal Article · Wed Dec 12 00:00:00 EST 2018 · Journal of Computational Chemistry

DOI:https://doi.org/10.1002/jcc.25610· OSTI ID:1488723

Kimura, Ryuto ^[1];

^[1]; Eveleens, Clothilde A. ^[2];

^[2];

^[3]

Nagoya University (Japan)
The University of Newcastle, Callaghan (Australia)
Nagoya University (Japan); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1488723

Alternate ID(s):: OSTI ID: 1485693

Journal Information:: Journal of Computational Chemistry, Vol. 40, Issue 2; ISSN 0192-8651

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 5 works

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

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