Static and dynamic polarizability of C540 fullerene

State-of-the-art calculations of static and dynamic polarizabilities of the giant fullerene C540 are presented. These density functional theory calculations have been performed using time-dependent auxiliary density perturbation theory which was recently implemented in deMon2k (Carmona-Espindola et al., JCP 2010, 133, 084102). For the polarizability calculations the local density approximation was used in combination with all-electron double-zeta valence polarization basis sets. To gain insight into the trend of these properties as the fullerene size increases the obtained results for C540 are discussed with respect to those obtained for smaller fullerenes such as C60, C70, C180, and C240. All fullerene structures were fully optimized without symmetry constrains. As the cluster size increases the dynamic polarizability strongly increases with respect to the static polarizability. Our analysis shows that static and dynamic polarizabilities per atom increase significantly with fullerene size. Moreover, the increase in the dynamic polarizabilities per atom is larger than for the static ones. (c) 2012 Wiley Periodicals, Inc.