Size-scaling of the polarizability of tubular fullerenes investigated with time-dependent (current)-density-functional theory
Title | Size-scaling of the polarizability of tubular fullerenes investigated with time-dependent (current)-density-functional theory |
Publication Type | Journal Article |
Year of Publication | 2004 |
van Faassen, M, Jensen, J, Berger, JA, de Boeij, PL | |
Journal | CHEMICAL PHYSICS LETTERS |
Volume | 395 |
Issue | 4-6 |
Pagination | 274-278 |
Date Published | SEP 11 |
Keywords | paper |
Abstract | We present a study of the static polarizability for the tubular fullerenes C-60 + (i x 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. (C) 2004 Elsevier B.V. All rights reserved. |
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