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Spectroscopic signatures of topological and diatom-vacancy defects in single-walled carbon nanotubes
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
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 π-π* 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
2014. Vol. 16, no 4, 1479-1486 p.
Keyword [en]
carbon nanotube, article, chemistry, Raman spectrometry, ultraviolet spectrophotometry, Nanotubes, Carbon, Spectrophotometry, Ultraviolet, Spectrum Analysis, Raman
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198726DOI: 10.1039/c3cp53762eISI: 000328884900022PubMedID: 24301905ScopusID: 2-s2.0-84890823382OAI: diva2:1059111

QC 20161222

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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Norman, Patrick
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