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

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.