Frequency-Dependent Polarizability of Boron Nitride Nanotubes: A Theoretical Study

Abstract

In the present work, we have calculated the static and frequency-dependent polarizability tensors for a series of single-walled boron nitride nanotubes and compared them with corresponding results for carbon nanotubes. The calculations have been performed by employing a dipole−dipole interaction model based on classical electrostatics and an Unsold dispersion formula. In comparison, we have carried out ab intio calculations at the SCF level of the static polarizability of the smaller nanotubes with the STO-3G basis set. For the frequency-dependent polarizability of C60, we found excellent agreement among the most accurate SCF calculations in the literature, the interaction model, and experimental results. In particular, the frequency dependence is modeled accurately indicating that the interaction model is a useful tool for studying the frequency dependence of materials. For the nanotubes, we observe the same trends in the interaction model and in the SCF STO-3G results when the number of atoms is increas...