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Theoretical resonant Raman spectra of nanotube (7,0) with point defects
Author(s) -
Popov Valentin N.,
Lambin Philippe
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200982279
Subject(s) - raman spectroscopy , nanotube , phonon , materials science , excitation , molecular physics , resonance (particle physics) , coherent anti stokes raman spectroscopy , spectral line , laser , dispersion (optics) , carbon nanotube , raman scattering , atomic physics , condensed matter physics , nanotechnology , optics , chemistry , physics , quantum mechanics , astronomy
The Raman spectra of the nanotube (7,0) with point defects (monovacancy, divacancy, and Stone–Wales defect) were simulated in order to derive spectroscopic signatures of defective nanotubes. First, we calculated the electronic band structure and the phonon dispersion of the defective nanotubes using supercells within a non‐orthogonal tight‐binding model. We found that new optical transitions and Raman‐active phonons appeared in comparison with the perfect nanotube. Secondly, we calculated the resonance Raman excitation profile for all Raman‐active phonons of the defective nanotubes and simulated their Raman spectra at specific laser excitation energies. The predicted high‐intensity Raman lines can be used as spectroscopic signatures of the defective nanotubes.