Size-scaling of the polarizability of tubular fullerenes investigated with time-dependent (current)-density-functional theory

M. Van Faassen, Lasse Jensen, J. A. Berger, P. L. De Boeij

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

We present a study of the static polarizability for the tubular fullerenes C 60 + i × 10, where i = 0-5, and the closely related [5,5] carbon nanotube, using time-dependent (current)-density-functional theory. Comparing the results obtained within the conventional adiabatic local-density approximation with those obtained using the Vignale-Kohn current-dependent exchange-correlation functional it is found that the extra long-range exchange-correlation effects described by the current-density functional are important to consider, especially for the longest fullerenes. For all systems studied the current-density functional results are in good agreement with experiment, and the agreement with available ab initio self-consistent-field results and results from a point-dipole interaction model is much better than when using the adiabatic local-density functional.

Original languageEnglish (US)
Pages (from-to)274-278
Number of pages5
JournalChemical Physics Letters
Volume395
Issue number4-6
DOIs
StatePublished - Sep 11 2004

Fingerprint

Fullerenes
Density functional theory
Current density
carbon nanotubes
current density
density functional theory
scaling
Local density approximation
Carbon Nanotubes
fullerenes
self consistent fields
dipoles
approximation
Experiments
interactions

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "We present a study of the static polarizability for the tubular fullerenes C 60 + i × 10, where i = 0-5, and the closely related [5,5] carbon nanotube, using time-dependent (current)-density-functional theory. Comparing the results obtained within the conventional adiabatic local-density approximation with those obtained using the Vignale-Kohn current-dependent exchange-correlation functional it is found that the extra long-range exchange-correlation effects described by the current-density functional are important to consider, especially for the longest fullerenes. For all systems studied the current-density functional results are in good agreement with experiment, and the agreement with available ab initio self-consistent-field results and results from a point-dipole interaction model is much better than when using the adiabatic local-density functional.",
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Size-scaling of the polarizability of tubular fullerenes investigated with time-dependent (current)-density-functional theory. / Van Faassen, M.; Jensen, Lasse; Berger, J. A.; De Boeij, P. L.

In: Chemical Physics Letters, Vol. 395, No. 4-6, 11.09.2004, p. 274-278.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Size-scaling of the polarizability of tubular fullerenes investigated with time-dependent (current)-density-functional theory

AU - Van Faassen, M.

AU - Jensen, Lasse

AU - Berger, J. A.

AU - De Boeij, P. L.

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AB - We present a study of the static polarizability for the tubular fullerenes C 60 + i × 10, where i = 0-5, and the closely related [5,5] carbon nanotube, using time-dependent (current)-density-functional theory. Comparing the results obtained within the conventional adiabatic local-density approximation with those obtained using the Vignale-Kohn current-dependent exchange-correlation functional it is found that the extra long-range exchange-correlation effects described by the current-density functional are important to consider, especially for the longest fullerenes. For all systems studied the current-density functional results are in good agreement with experiment, and the agreement with available ab initio self-consistent-field results and results from a point-dipole interaction model is much better than when using the adiabatic local-density functional.

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