Optical and vibrational properties of toroidal carbon nanotubes

Florian Beuerle, Carmen Herrmann, Adam C. Whalley, Cory Valente, Alexander Gamburd, Mark A Ratner, J. Fraser Stoddart

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

Toroidal carbon nanotubes (TCNTs), which have been evaluated for their potential applications in terahertz communication systems, provide a challenge of some magnitude from a purely scientific perspective. A design approach to TCNTs, as well as a classification scheme, is presented based on the definition of the six hollow sections that comprise the TCNT, slicing each of them to produce a (possibly creased) planar entity, and projecting that entity onto a graphene lattice. As a consequence of this folding approach, it is necessary to introduce five- and seven-membered rings as defect sites to allow the fusing together of the six segments into final symmetric TCNTs. This analysis permits the definition of a number of TCNT geometry families containing from 108 carbons up to much larger entities. Based on density functional theory (DFT) calculations, the energies of these structural candidates have been investigated and compared with [60]fullerene. The structures with the larger tube diameters are computed to be more stable than C60, whereas the smaller diameter ones are less stable, but may still be within synthetic reach. Computational studies reveal that, on account of the stiffness of the structures, the vibrational frequencies of characteristic low-frequency modes decrease more slowly with increasing ring diameter than do the lowest optical excitation energies. It was found that this particular trend is true for the "breathing mode" vibrations when the diameter of the tubes is small, but not for more flexible toroidal nanotubes with larger diameters.

Original languageEnglish
Pages (from-to)3868-3875
Number of pages8
JournalChemistry - A European Journal
Volume17
Issue number14
DOIs
Publication statusPublished - Mar 28 2011

Fingerprint

Carbon Nanotubes
Carbon nanotubes
Graphite
Excitation energy
Photoexcitation
Vibrational spectra
Fullerenes
Graphene
Nanotubes
Density functional theory
Communication systems
Carbon
Stiffness
Defects
Geometry

Keywords

  • carbon
  • density functional calculations
  • nanotubes
  • optical and vibrational properties
  • toroid topology

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Beuerle, F., Herrmann, C., Whalley, A. C., Valente, C., Gamburd, A., Ratner, M. A., & Stoddart, J. F. (2011). Optical and vibrational properties of toroidal carbon nanotubes. Chemistry - A European Journal, 17(14), 3868-3875. https://doi.org/10.1002/chem.201002758

Optical and vibrational properties of toroidal carbon nanotubes. / Beuerle, Florian; Herrmann, Carmen; Whalley, Adam C.; Valente, Cory; Gamburd, Alexander; Ratner, Mark A; Stoddart, J. Fraser.

In: Chemistry - A European Journal, Vol. 17, No. 14, 28.03.2011, p. 3868-3875.

Research output: Contribution to journalArticle

Beuerle, F, Herrmann, C, Whalley, AC, Valente, C, Gamburd, A, Ratner, MA & Stoddart, JF 2011, 'Optical and vibrational properties of toroidal carbon nanotubes', Chemistry - A European Journal, vol. 17, no. 14, pp. 3868-3875. https://doi.org/10.1002/chem.201002758
Beuerle F, Herrmann C, Whalley AC, Valente C, Gamburd A, Ratner MA et al. Optical and vibrational properties of toroidal carbon nanotubes. Chemistry - A European Journal. 2011 Mar 28;17(14):3868-3875. https://doi.org/10.1002/chem.201002758
Beuerle, Florian ; Herrmann, Carmen ; Whalley, Adam C. ; Valente, Cory ; Gamburd, Alexander ; Ratner, Mark A ; Stoddart, J. Fraser. / Optical and vibrational properties of toroidal carbon nanotubes. In: Chemistry - A European Journal. 2011 ; Vol. 17, No. 14. pp. 3868-3875.
@article{28f777d663c14990ac19d4278cf26a51,
title = "Optical and vibrational properties of toroidal carbon nanotubes",
abstract = "Toroidal carbon nanotubes (TCNTs), which have been evaluated for their potential applications in terahertz communication systems, provide a challenge of some magnitude from a purely scientific perspective. A design approach to TCNTs, as well as a classification scheme, is presented based on the definition of the six hollow sections that comprise the TCNT, slicing each of them to produce a (possibly creased) planar entity, and projecting that entity onto a graphene lattice. As a consequence of this folding approach, it is necessary to introduce five- and seven-membered rings as defect sites to allow the fusing together of the six segments into final symmetric TCNTs. This analysis permits the definition of a number of TCNT geometry families containing from 108 carbons up to much larger entities. Based on density functional theory (DFT) calculations, the energies of these structural candidates have been investigated and compared with [60]fullerene. The structures with the larger tube diameters are computed to be more stable than C60, whereas the smaller diameter ones are less stable, but may still be within synthetic reach. Computational studies reveal that, on account of the stiffness of the structures, the vibrational frequencies of characteristic low-frequency modes decrease more slowly with increasing ring diameter than do the lowest optical excitation energies. It was found that this particular trend is true for the {"}breathing mode{"} vibrations when the diameter of the tubes is small, but not for more flexible toroidal nanotubes with larger diameters.",
keywords = "carbon, density functional calculations, nanotubes, optical and vibrational properties, toroid topology",
author = "Florian Beuerle and Carmen Herrmann and Whalley, {Adam C.} and Cory Valente and Alexander Gamburd and Ratner, {Mark A} and Stoddart, {J. Fraser}",
year = "2011",
month = "3",
day = "28",
doi = "10.1002/chem.201002758",
language = "English",
volume = "17",
pages = "3868--3875",
journal = "Chemistry - A European Journal",
issn = "0947-6539",
publisher = "Wiley-VCH Verlag",
number = "14",

}

TY - JOUR

T1 - Optical and vibrational properties of toroidal carbon nanotubes

AU - Beuerle, Florian

AU - Herrmann, Carmen

AU - Whalley, Adam C.

AU - Valente, Cory

AU - Gamburd, Alexander

AU - Ratner, Mark A

AU - Stoddart, J. Fraser

PY - 2011/3/28

Y1 - 2011/3/28

N2 - Toroidal carbon nanotubes (TCNTs), which have been evaluated for their potential applications in terahertz communication systems, provide a challenge of some magnitude from a purely scientific perspective. A design approach to TCNTs, as well as a classification scheme, is presented based on the definition of the six hollow sections that comprise the TCNT, slicing each of them to produce a (possibly creased) planar entity, and projecting that entity onto a graphene lattice. As a consequence of this folding approach, it is necessary to introduce five- and seven-membered rings as defect sites to allow the fusing together of the six segments into final symmetric TCNTs. This analysis permits the definition of a number of TCNT geometry families containing from 108 carbons up to much larger entities. Based on density functional theory (DFT) calculations, the energies of these structural candidates have been investigated and compared with [60]fullerene. The structures with the larger tube diameters are computed to be more stable than C60, whereas the smaller diameter ones are less stable, but may still be within synthetic reach. Computational studies reveal that, on account of the stiffness of the structures, the vibrational frequencies of characteristic low-frequency modes decrease more slowly with increasing ring diameter than do the lowest optical excitation energies. It was found that this particular trend is true for the "breathing mode" vibrations when the diameter of the tubes is small, but not for more flexible toroidal nanotubes with larger diameters.

AB - Toroidal carbon nanotubes (TCNTs), which have been evaluated for their potential applications in terahertz communication systems, provide a challenge of some magnitude from a purely scientific perspective. A design approach to TCNTs, as well as a classification scheme, is presented based on the definition of the six hollow sections that comprise the TCNT, slicing each of them to produce a (possibly creased) planar entity, and projecting that entity onto a graphene lattice. As a consequence of this folding approach, it is necessary to introduce five- and seven-membered rings as defect sites to allow the fusing together of the six segments into final symmetric TCNTs. This analysis permits the definition of a number of TCNT geometry families containing from 108 carbons up to much larger entities. Based on density functional theory (DFT) calculations, the energies of these structural candidates have been investigated and compared with [60]fullerene. The structures with the larger tube diameters are computed to be more stable than C60, whereas the smaller diameter ones are less stable, but may still be within synthetic reach. Computational studies reveal that, on account of the stiffness of the structures, the vibrational frequencies of characteristic low-frequency modes decrease more slowly with increasing ring diameter than do the lowest optical excitation energies. It was found that this particular trend is true for the "breathing mode" vibrations when the diameter of the tubes is small, but not for more flexible toroidal nanotubes with larger diameters.

KW - carbon

KW - density functional calculations

KW - nanotubes

KW - optical and vibrational properties

KW - toroid topology

UR - http://www.scopus.com/inward/record.url?scp=79952851072&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79952851072&partnerID=8YFLogxK

U2 - 10.1002/chem.201002758

DO - 10.1002/chem.201002758

M3 - Article

VL - 17

SP - 3868

EP - 3875

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

SN - 0947-6539

IS - 14

ER -