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Static and dynamic polarizability of C 540 fullerene
Author(s) -
Calaminici Patrizia,
CarmonaEspindola Javier,
Geudtner Gerald,
Köster Andreas M.
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24176
Subject(s) - polarizability , fullerene , density functional theory , atom (system on chip) , valence (chemistry) , molecular physics , atomic physics , chemistry , perturbation theory (quantum mechanics) , valence electron , cluster (spacecraft) , computational chemistry , electron , physics , molecule , quantum mechanics , organic chemistry , computer science , embedded system , programming language
State‐of‐the‐art calculations of static and dynamic polarizabilities of the giant fullerene C 540 are presented. These density functional theory calculations have been performed using time‐dependent auxiliary density perturbation theory which was recently implemented in deMon2k (Carmona‐Espíndola 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 C 540 are discussed with respect to those obtained for smaller fullerenes such as C 60 , C 70 , C 180 , and C 240 . 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. © 2012 Wiley Periodicals, Inc.