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

J Phys Condens Matter

Laboratoire de Physique des Matériaux et Modélisation des Systèmes (URAC08), Université Moulay Ismaïl, Faculté des Sciences, PO Box 11201, Zitoune, 50000 Meknès, Morocco.

Published: August 2012

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.

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http://dx.doi.org/10.1088/0953-8984/24/33/335304DOI Listing

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