Static dipole polarizability of C70 fullerene
نویسنده
چکیده
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 (α) of C70 is 103 Å 3 , in excellent agreement with the experimental value of 102 Å and is completely determined by the electronic part, vibrational contribution being negligible. The ratio α(C70)/α(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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