Static dipole polarizability of C70 fullerene

TL;DR

This study calculates the static dipole polarizability of C70 fullerene using density functional theory, achieving results that closely match experimental data and analyzing the electronic and vibrational contributions.

Contribution

It provides a detailed computational analysis of C70's polarizability using advanced basis sets and compares different density functional approximations.

Findings

Calculated polarizability of C70 is 103 Å^3, matching experimental value.

Vibrational contribution to polarizability is negligible.

LDA approximation is sufficient for accurate polarizability calculation.

Abstract

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.