Premium
Theoretical vibrational optical activity of chiral carbon nanoparticles: Fullerenes and carbon nanotubes
Author(s) -
Nagy Péter R.,
Biró László,
Koltai János,
Surján Péter R.,
Szabados Ágnes,
Kürti Jenő
Publication year - 2014
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.201451206
Subject(s) - raman optical activity , raman spectroscopy , fullerene , carbon nanotube , raman scattering , molecular physics , materials science , density functional theory , molecular vibration , molecule , carbon fibers , chemistry , computational chemistry , nanotechnology , optics , physics , organic chemistry , composite number , composite material
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.