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Spectroscopic signatures of topological and diatom-vacancy defects in single-walled carbon nanotubes
University of Pittsburgh, PA 15261 USA .
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
2014 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 16, no 4, 1479-1486 p.Article in journal (Refereed) Published
Abstract [en]

The optical properties, including UV-vis spectra and resonance Raman profiles, of pristine and defected single-walled carbon nanotubes (SWCNTs) are computed using state-of-the-art time-dependent density functional theory (TDDFT) as implemented using the Liouville-Lanczos approach to linear-response TDDFT. The CNT defects were of the form of Stone-Wales and diatom-vacancies. Our results are in very good agreement with experimental results where defects were introduced into a part of defect-free CNTs. In particular, we show that the first and second pi-pi* excitation energies are barely shifted due to the defects and associated with a relatively small reduction in the maxima of the absorption bands. In contrast, the resonance Raman spectra show close to an order of magnitude reduction in intensities, offering a means to distinguish between pristine and defected SWCNTs even at low defect concentrations.

Place, publisher, year, edition, pages
Royal Society of Chemistry , 2014. Vol. 16, no 4, 1479-1486 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-103714DOI: 10.1039/c3cp53762eISI: 000328884900022OAI: diva2:690712
Available from: 2014-01-24 Created: 2014-01-24 Last updated: 2014-01-30

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