Static and frequency-dependent polarizability tensors for carbon nanotubes

Lasse Jensen, Ole H. Schmidt, Kurt V. Mikkelsen, Per Olof Åstrand

Research output: Contribution to journalArticle

57 Citations (Scopus)

Abstract

We have calculated the static and frequency-dependent polarizability tensors of a series of (5,5)- and (9,0)-carbon nanotubes. The calculations have been performed by a dipole-dipole interaction model based on classical electrostatics and an Unsöld dispersion formula. The model has previously been shown to predict successfully the frequency-dependent polarizability tensors of both aliphatic and aromatic molecules. In comparison we have carried out ab initio calculations at the Hartree-Fock level of the static polarizability of C60, C70, and the smaller carbon nanotubes using the STO-3G basis set. We find that the interaction model is in good agreement with the self-consistent field calculations and can be used to predict the polarizability tensors of carbon nanotubes. In addition, we find that the symmetry and intramolecular geometry of the tube have great influence on the polarizability.

Original languageEnglish (US)
Pages (from-to)10462-10466
Number of pages5
JournalJournal of Physical Chemistry B
Volume104
Issue number45
StatePublished - Nov 16 2000

Fingerprint

Carbon Nanotubes
Tensors
Carbon nanotubes
carbon nanotubes
tensors
dipoles
self consistent fields
Electrostatics
interactions
electrostatics
tubes
Molecules
Geometry
symmetry
geometry
molecules

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Jensen, L., Schmidt, O. H., Mikkelsen, K. V., & Åstrand, P. O. (2000). Static and frequency-dependent polarizability tensors for carbon nanotubes. Journal of Physical Chemistry B, 104(45), 10462-10466.
Jensen, Lasse ; Schmidt, Ole H. ; Mikkelsen, Kurt V. ; Åstrand, Per Olof. / Static and frequency-dependent polarizability tensors for carbon nanotubes. In: Journal of Physical Chemistry B. 2000 ; Vol. 104, No. 45. pp. 10462-10466.
@article{bddfd70f838f4dcab93113ce7cabaebd,
title = "Static and frequency-dependent polarizability tensors for carbon nanotubes",
abstract = "We have calculated the static and frequency-dependent polarizability tensors of a series of (5,5)- and (9,0)-carbon nanotubes. The calculations have been performed by a dipole-dipole interaction model based on classical electrostatics and an Uns{\"o}ld dispersion formula. The model has previously been shown to predict successfully the frequency-dependent polarizability tensors of both aliphatic and aromatic molecules. In comparison we have carried out ab initio calculations at the Hartree-Fock level of the static polarizability of C60, C70, and the smaller carbon nanotubes using the STO-3G basis set. We find that the interaction model is in good agreement with the self-consistent field calculations and can be used to predict the polarizability tensors of carbon nanotubes. In addition, we find that the symmetry and intramolecular geometry of the tube have great influence on the polarizability.",
author = "Lasse Jensen and Schmidt, {Ole H.} and Mikkelsen, {Kurt V.} and {\AA}strand, {Per Olof}",
year = "2000",
month = "11",
day = "16",
language = "English (US)",
volume = "104",
pages = "10462--10466",
journal = "Journal of Physical Chemistry B Materials",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "45",

}

Jensen, L, Schmidt, OH, Mikkelsen, KV & Åstrand, PO 2000, 'Static and frequency-dependent polarizability tensors for carbon nanotubes', Journal of Physical Chemistry B, vol. 104, no. 45, pp. 10462-10466.

Static and frequency-dependent polarizability tensors for carbon nanotubes. / Jensen, Lasse; Schmidt, Ole H.; Mikkelsen, Kurt V.; Åstrand, Per Olof.

In: Journal of Physical Chemistry B, Vol. 104, No. 45, 16.11.2000, p. 10462-10466.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Static and frequency-dependent polarizability tensors for carbon nanotubes

AU - Jensen, Lasse

AU - Schmidt, Ole H.

AU - Mikkelsen, Kurt V.

AU - Åstrand, Per Olof

PY - 2000/11/16

Y1 - 2000/11/16

N2 - We have calculated the static and frequency-dependent polarizability tensors of a series of (5,5)- and (9,0)-carbon nanotubes. The calculations have been performed by a dipole-dipole interaction model based on classical electrostatics and an Unsöld dispersion formula. The model has previously been shown to predict successfully the frequency-dependent polarizability tensors of both aliphatic and aromatic molecules. In comparison we have carried out ab initio calculations at the Hartree-Fock level of the static polarizability of C60, C70, and the smaller carbon nanotubes using the STO-3G basis set. We find that the interaction model is in good agreement with the self-consistent field calculations and can be used to predict the polarizability tensors of carbon nanotubes. In addition, we find that the symmetry and intramolecular geometry of the tube have great influence on the polarizability.

AB - We have calculated the static and frequency-dependent polarizability tensors of a series of (5,5)- and (9,0)-carbon nanotubes. The calculations have been performed by a dipole-dipole interaction model based on classical electrostatics and an Unsöld dispersion formula. The model has previously been shown to predict successfully the frequency-dependent polarizability tensors of both aliphatic and aromatic molecules. In comparison we have carried out ab initio calculations at the Hartree-Fock level of the static polarizability of C60, C70, and the smaller carbon nanotubes using the STO-3G basis set. We find that the interaction model is in good agreement with the self-consistent field calculations and can be used to predict the polarizability tensors of carbon nanotubes. In addition, we find that the symmetry and intramolecular geometry of the tube have great influence on the polarizability.

UR - http://www.scopus.com/inward/record.url?scp=0034324499&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034324499&partnerID=8YFLogxK

M3 - Article

VL - 104

SP - 10462

EP - 10466

JO - Journal of Physical Chemistry B Materials

JF - Journal of Physical Chemistry B Materials

SN - 1520-6106

IS - 45

ER -

Jensen L, Schmidt OH, Mikkelsen KV, Åstrand PO. Static and frequency-dependent polarizability tensors for carbon nanotubes. Journal of Physical Chemistry B. 2000 Nov 16;104(45):10462-10466.