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

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

doi:10.1002/jcc.25610

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

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

Computational Chemistry and Nanomaterial

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

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. These results suggest that proper selection of etchant species can provide opportunities for selective chirality control of the product CNTs.

Original language	English
Pages (from-to)	375-380
Number of pages	6
Journal	Journal of Computational Chemistry
Volume	40
Issue number	2
DOIs	https://doi.org/10.1002/jcc.25610
State	Published - Jan 15 2019

Funding

A.J.P. and S.I. acknowledge support from the Japan Society for the Promotion of Science Sakura program for bilateral researcher exchange. S.I. was supported in part by the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory. ORNL is managed by UT-Battelle, LLC, for DOE under Contract DE-AC05-00OR22725. [d] S. Irle Computational Sciences and Engineering Division & Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831-6493 E-mail: [email protected] Contract Grant sponsor: Oak Ridge National Laboratory; Contract Grant number: LDRD 8585; Contract Grant sponsor: Laboratory Directed Research and Development; Contract Grant sponsor: Japan Society for the Promotion of Science; Contract Grant number: Sakura program.

Funders	Funder number
U.S. Department of Energy	DE-AC05-00OR22725
Oak Ridge National Laboratory	LDRD 8585
Laboratory Directed Research and Development
Japan Society for the Promotion of Science

Keywords

CVD synthesis
carbon nanotubes
chiral selectivity
etching effects

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10.1002/jcc.25610

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title = "Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms",

abstract = "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. These results suggest that proper selection of etchant species can provide opportunities for selective chirality control of the product CNTs.",

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T1 - Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms

AU - Kimura, Ryuto

AU - Hijikata, Yuh

AU - Eveleens, Clothilde A.

AU - Page, Alister J.

AU - Irle, Stephan

PY - 2019/1/15

Y1 - 2019/1/15

N2 - 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. These results suggest that proper selection of etchant species can provide opportunities for selective chirality control of the product CNTs.

AB - 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. These results suggest that proper selection of etchant species can provide opportunities for selective chirality control of the product CNTs.

KW - CVD synthesis

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KW - etching effects

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

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Keywords

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