Web Release Date: January 11,
Analytically Calculated Polarizability of Carbon Nanotubes: Single Wall, Coaxial, and Bundled Systems
Department of Chemistry, Mail Stop 60, Rice University, Houston, Texas 77005-1892
Department of Chemistry and Princeton Institute for the Science and Technology of Materials (PRISM), Princeton University, Princeton, New Jersey 08544
Received: October 11, 2007
Abstract:
We present a comprehensive theoretical study of the polarizability of nanotubes and nanotube bundles modeled as periodic systems. Both static and dynamic fields are considered via our recent implementation of analytical methods for polarizability. The dynamic polarizability results in this article are nanotubes' response to the time-dependent electric fields, in contrast to earlier studies that focused on only static fields. Results are obtained using both density functional and Hartree-Fock theories with a Gaussian basis set and periodic boundary conditions. In addition to elaborating on previous finite-field static polarizability calculations, we investigated how polarizability varies with the field frequency spanning a range of energies up to the band gap values, as well as how polarizabilities are affected by nanotube interactions. These findings have interesting implications for nanoelectronic applications and provide guidance for experimental studies of nanotubes' polarizability.
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