Computation of the infrared active modes in single-walled boron nitride nanotube bundles

J Phys Condens Matter. 2012 Aug 22;24(33):335304. doi: 10.1088/0953-8984/24/33/335304. Epub 2012 Jul 27.

Abstract

In this work, the infrared active modes are computed for homogeneous bundles of single-walled boron nitride nanotubes (BBNNTs), using the so-called spectral moments method. The dependence of the wavenumber on these modes in terms of diameters, lengths, and numbers of tubes, is investigated. To this end, use is made of a Lennard-Jones potential for describing the van der Waals interactions between tubes in a bundle. We find that, for a finite homogeneous bundle, additional modes appear as a specific signature. Finally, these results are useful for the interpretation of the experimental infrared spectra of BBNNTs.

Publication types

  • Research Support, Non-U.S. Gov't