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

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

Research output: Contribution to journalArticle

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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.

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

All Science Journal Classification (ASJC) codes

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

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