- Title
- Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms
- Creator
- Kimura, Ryuto; Hijikata, Yuh; Eveleens, Clothilde A.; Page, Alister J.; Irle, Stephan
- Relation
- Journal of Computational Chemistry Vol. 40, Issue 2, p. 375-380
- Publisher Link
- http://dx.doi.org/10.1002/jcc.25610
- Publisher
- Wiley-Blackwell Publishing
- Resource Type
- journal article
- Date
- 2019
- Description
- 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.
- Subject
- carbon nanotubes; CVD synthesis; etching effects; chiral selectivity
- Identifier
- http://hdl.handle.net/1959.13/1405375
- Identifier
- uon:35478
- Identifier
- ISSN:0192-8651
- Rights
- This is the peer reviewed version of above article, which has been published in final form at http://dx.doi.org/10.1002/jcc.25610. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
- Language
- eng
- Full Text
- Reviewed
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