Theoretical vibrational optical activity of chiral carbon nanoparticles: Fullerenes and carbon nanotubes

Péter R. Nagy, L. Bíró, János Koltai, P. Surján, A. Szabados, J. Kürti

Research output: Article

5 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)2451-2456
Number of pages6
JournalPhysica Status Solidi (B) Basic Research
Volume251
Issue number12
DOIs
Publication statusPublished - dec. 1 2014

Fingerprint

Fullerenes
Carbon Nanotubes
optical activity
Single-walled carbon nanotubes (SWCN)
fullerenes
Carbon nanotubes
nanotubes
Carbon
carbon nanotubes
Scattering
Nanoparticles
nanoparticles
carbon
Density functional theory
Tensors
vibration mode
Molecules
Raman spectra
breathing
scattering

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

@article{3144f7ba5e5e4807b3402d7f59d2e9ff,
title = "Theoretical vibrational optical activity of chiral carbon nanoparticles: Fullerenes and carbon nanotubes",
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.",
keywords = "Chiral carbon nanotubes and fullerenes, Density functional theory, Raman optical activity, Tight-binding approximation",
author = "Nagy, {P{\'e}ter R.} and L. B{\'i}r{\'o} and J{\'a}nos Koltai and P. Surj{\'a}n and A. Szabados and J. K{\"u}rti",
year = "2014",
month = "12",
day = "1",
doi = "10.1002/pssb.201451206",
language = "English",
volume = "251",
pages = "2451--2456",
journal = "Physica Status Solidi (B): Basic Research",
issn = "0370-1972",
publisher = "Wiley-VCH Verlag",
number = "12",

}

TY - JOUR

T1 - Theoretical vibrational optical activity of chiral carbon nanoparticles

T2 - Fullerenes and carbon nanotubes

AU - Nagy, Péter R.

AU - Bíró, L.

AU - Koltai, János

AU - Surján, P.

AU - Szabados, A.

AU - Kürti, J.

PY - 2014/12/1

Y1 - 2014/12/1

N2 - 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.

AB - 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.

KW - Chiral carbon nanotubes and fullerenes

KW - Density functional theory

KW - Raman optical activity

KW - Tight-binding approximation

UR - http://www.scopus.com/inward/record.url?scp=84915803534&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84915803534&partnerID=8YFLogxK

U2 - 10.1002/pssb.201451206

DO - 10.1002/pssb.201451206

M3 - Article

AN - SCOPUS:84915803534

VL - 251

SP - 2451

EP - 2456

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

SN - 0370-1972

IS - 12

ER -