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, L.
AU - Berger, J. A.
AU - De Boeij, P. L.
PY - 2004/9/11
Y1 - 2004/9/11
N2 - 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.
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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U2 - 10.1016/j.cplett.2004.07.096
DO - 10.1016/j.cplett.2004.07.096
M3 - Article
AN - SCOPUS:4444291931
SN - 0009-2614
VL - 395
SP - 274
EP - 278
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -