Static dipole polarizability of C70 fullerene

Details Static dipole polarizability of C70 fullerene Static dipole polarizability of C70 fullerene

2007-11-12

arxiv.org/abs/0711.1885v1

J. Phys. B 40, 3491 (2007)

Physics

Condensed Matter

Materials Science

IOP style, 1 figure

Scientific paper

10.1088/0953-4075/40/17/015

The electronic and vibrational contributions to the static dipole polarizability of C70 fullerene are determined using the finite-field method within the density functional formalism. Large polarized Gaussian basis sets augmented with diffuse functions are used and the exchange-correlation effects are described within the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA). The calculated polarizability of C70 is 103 Angstrom^3, in excellent agreement with the experimental value of 102 Angstrom^3, and is completely determined by the electronic part, vibrational contribution being negligible. The ratio of polarizabilities of C70 and C60 is 1.26. The comparison of polarizability calculated with only local terms (LDA) in the PBE functional to that obtained with PBE-GGA shows that LDA is sufficient to determine the static dipole polarizability of C70.

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