by Nagy, Péter R., Biró, László, Koltai, János, Surján, Péter R., Szabados, Ágnes and Kürti, Jenő
Abstract:
A theoretical study of the first-order resonance Raman optical activity (ROA) of a single-walled carbon nanotube (SWCNT) is presented for the first time. Tight-binding (TB) Raman and ROA scattering tensors are combined with precise first principles harmonic vibrational modes to obtain scattering intensities. This computational protocol for Raman and ROA spectra has been tested previously for chiral fullerenes, such as C76 [Nagy et al., J. Chem. Phys. 140, 044112 (2014)]. In the present study, this methodology is validated against density functional theory for the alternative case of C84. TB spectral shapes are found to be reliable to determine the absolute configuration of these cage like carbon structures with relatively small curvature. Utilizing the same method, Raman optical activity (ROA) intensities of the (6,5) SWCNT are calculated for three vibrational modes, radial breathing mode (RBM), G−, and G+. This tube exhibits approximately 5 orders of magnitude stronger ROA intensity compared to typical chiral molecules.
Reference:
Theoretical vibrational optical activity of chiral carbon nanoparticles: Fullerenes and carbon nanotubes (Nagy, Péter R., Biró, László, Koltai, János, Surján, Péter R., Szabados, Ágnes and Kürti, Jenő), In Phys. Status Solidi B, volume 251, 2014.
Bibtex Entry:
@article{nagy_theoretical_2014,
title = {Theoretical vibrational optical activity of chiral carbon nanoparticles: {Fullerenes} and carbon nanotubes},
volume = {251},
copyright = {© 2014 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim},
issn = {1521-3951},
shorttitle = {Theoretical vibrational optical activity of chiral carbon nanoparticles},
url = {http://onlinelibrary.wiley.com/doi/10.1002/pssb.201451206/abstract},
doi = {10.1002/pssb.201451206},
abstract = {A theoretical study of the first-order resonance Raman optical activity (ROA) of a single-walled carbon nanotube (SWCNT) is presented for the first time. Tight-binding (TB) Raman and ROA scattering tensors are combined with precise first principles harmonic vibrational modes to obtain scattering intensities. This computational protocol for Raman and ROA spectra has been tested previously for chiral fullerenes, such as C76 [Nagy et al., J. Chem. Phys. 140, 044112 (2014)]. In the present study, this methodology is validated against density functional theory for the alternative case of C84. TB spectral shapes are found to be reliable to determine the absolute configuration of these cage like carbon structures with relatively small curvature. Utilizing the same method, Raman optical activity (ROA) intensities of the (6,5) SWCNT are calculated for three vibrational modes, radial breathing mode (RBM), G−, and G+. This tube exhibits approximately 5 orders of magnitude stronger ROA
intensity compared to typical chiral molecules.},
language = {en},
number = {12},
urldate = {2015-11-17},
journal = {Phys. Status Solidi B},
author = {Nagy, Péter R. and Biró, László and Koltai, János and Surján, Péter R. and Szabados, Ágnes and Kürti, Jenő},
month = dec,
year = {2014},
keywords = {chiral carbon nanotubes and fullerenes, Density functional theory, Raman optical activity, tight-binding approximation},
pages = {2451--2456},
file = {Snapshot:/home/koltai/.zotero/zotero/e95q5zt4.default/zotero/storage/7GG4CDA2/abstract.html:text/html}
}