Side-Wall Opening of Single-Walled Carbon Nanotubes (SWCNTs) by Chemical Modification: A Critical Theoretical Study

Chen Z, Nagase S, Hirsch A, Haddon R, Thiel W, Schleyer P (2004)


Publication Type: Journal article, Original article

Publication year: 2004

Journal

Original Authors: Chen Z., Nagase S., Hirsch A., Haddon R.C., Thiel W., Schleyer P.V.R.

Publisher: Wiley-VCH Verlag

Book Volume: 116

Pages Range: 1578-1580

Journal Issue: 12

DOI: 10.1002/anie.200353087

Abstract

In contrast to earlier theoretical studies experimental expectation, full high-level (B3LYP/6-31G*) computations on various nanotube models reveal that SWCNTs with O, NH, CH, and SiH addends favor opened structures rather than three-membered rings. Furthermore, the diagonal C-C bonds in (8,0) zigzag nanotubes, rather than C-C bonds parallel to the axis, are the favorable sites for chemical modification.

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How to cite

APA:

Chen, Z., Nagase, S., Hirsch, A., Haddon, R., Thiel, W., & Schleyer, P. (2004). Side-Wall Opening of Single-Walled Carbon Nanotubes (SWCNTs) by Chemical Modification: A Critical Theoretical Study. Angewandte Chemie International Edition, 116(12), 1578-1580. https://dx.doi.org/10.1002/anie.200353087

MLA:

Chen, Zhongfang, et al. "Side-Wall Opening of Single-Walled Carbon Nanotubes (SWCNTs) by Chemical Modification: A Critical Theoretical Study." Angewandte Chemie International Edition 116.12 (2004): 1578-1580.

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