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Carbon Nanotube Raman Spectra Calculations using Density Functional Theory
Luleå University of Technology, Department of Engineering Sciences and Mathematics.
Luleå University of Technology, Department of Engineering Sciences and Mathematics.
2017 (English)Student paper otherStudent thesis
Abstract [en]

Utilizing density functional theory (DFT) the Vienna Ab initio Simulation Package (VASP) was used to calculate the Raman spectra for five single-walled carbon nanotubes (SWCNTs) with chiralities (4,4), (6,6), (8,0), (12,0) and (7,1). The radial breathing mode (RBM), when compared with experimental frequencies, shows good correlation. When compared to RBM:s calculated with tight binding the frequencies calculated with DFT displayed higher accuracy. The precision of G-band frequencies were inconclusive due to lack of experimental data. The frequencies did not agree well with the results from tight-binding theory. The correctness of the Raman activity estimations using results from DFT calculations was found to be questionable. An unknown mode, which was found to be highly Raman active in the calculated spectra of (4,4), (6,6), and possibly (8,0), and (12,0), is also discussed. It was concluded that further calculations on larger tubes, especially armchair tubes are relevant for future studies. Further verification of the determination of Raman activity is also needed.

Place, publisher, year, edition, pages
2017. , p. 23
Keywords [en]
Density Functional Theory, DFT, Single-Walled Carbon Nanotubes, SWCNTs, Raman, Spectra, VASP
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:ltu:diva-62169OAI: oai:DiVA.org:ltu-62169DiVA, id: diva2:1077067
External cooperation
Projects
F7042T - Project in Engineering Physics
Note

Supervisors: Daniel Hedman, Andreas Larsson and Sven Öberg

Available from: 2017-02-24 Created: 2017-02-24 Last updated: 2017-03-02Bibliographically approved

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CiteExportLink to record
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