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Letter

Density Functional Theory Study of Optical Transitions in Semiconducting Single-Walled Carbon Nanotubes

Verónica Barone, Juan E. Peralta, Michael Wert, Jochen Heyd, and Gustavo E. Scuseria*

Department of Chemistry, Rice University, Houston, Texas 77005-1892

Nano Lett., 2005, 5 (8), pp 1621–1624

DOI: 10.1021/nl0506352

Publication Date (Web): July 1, 2005

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

Abstract

We present a density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes. We utilize recently developed exchange-correlation functionals in a set of 21 tubes that includes large and chiral nanotubes. The novel TPSSh meta-generalized gradient approximation hybrid functional accurately reproduces optical excitations with mean absolute errors of 0.024 and 0.065 eV for first and second transitions, respectively. We also report predictions for higher order optical transitions.

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Published In Issue August 10, 2005
Received April 5, 2005
Revised Manuscript Received May 6, 2005

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Letter

Density Functional Theory Study of Optical Transitions in Semiconducting Single-Walled Carbon Nanotubes

Abstract

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Related Content

Optical Transitions in Metallic Single-Walled Carbon Nanotubes

Dependence of Optical Transition Energies on Structure for Single-Walled Carbon Nanotubes in Aqueous Suspension: An Empirical Kataura Plot

Enrichment of Single-Walled Carbon Nanotubes by Diameter in Density Gradients

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