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 language | English (US) |
|---|---|
| Pages (from-to) | 274-278 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 395 |
| Issue number | 4-6 |
| DOIs | |
| State | Published - Sep 11 2004 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry
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