DOI: 10.1063/1.1810132. Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: Beyond the local density approximation

Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: Beyond the local density approximation

10.1063/1.1810132

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In this work we present a systematic density functional theory study of the electronic properties of single-walled carbon nanotubes (SWNT) with diameters ranging from 3 to 5 Å. In this work meta-generalized-gradient approximation, hybrid, and screened exchange hybrid functionals are utilized to compute energy band gaps in these narrow SWNT. Our calculations using hybrid functionals show that the only true exceptions to the zone folding predictions are the (4,0) and (5,0) SWNT. The remaining chiral SWNT are semiconducting with band gaps that can be as large as 1.7 eV. However, the calculated energy band gaps are significantly smaller than those predicted by the zone folding scheme. This difference is primarily attributed to the σ-π hybridization present in such narrow SWNT.

Bibliography

Barone, V., & Scuseria, G. E. (2004). Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: Beyond the local density approximation. The Journal of Chemical Physics, 121(21), 10376â10379.

Authors 2

Verónica Barone (first)
Gustavo E. Scuseria (additional)

References 31 Referenced 54

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Dates

Type	When
Created	20 years, 9 months ago (Nov. 15, 2004, 7:03 p.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 11:12 p.m.)
Indexed	2 weeks, 5 days ago (Aug. 6, 2025, 9:54 a.m.)
Issued	20 years, 8 months ago (Dec. 1, 2004)
Published	20 years, 8 months ago (Dec. 1, 2004)
Published Print	20 years, 8 months ago (Dec. 1, 2004)

Funders 0

None

BibTeX

@article{Barone_2004, title={Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: Beyond the local density approximation}, volume={121}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1810132}, DOI={10.1063/1.1810132}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Barone, Verónica and Scuseria, Gustavo E.}, year={2004}, month=dec, pages={10376–10379} }

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