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

Auteur(s): Fakrach B., Rahmani A., Chadli H., Sbai K., Benhamou M., Bentaleb M., Bantignies J.-L., Sauvajol J.-L.

(Article) Publié: Journal Of Physics: Condensed Matter, vol. 24 p.335304 (2012)


Ref HAL: hal-00753011_v1
PMID 22836107
DOI: 10.1088/0953-8984/24/33/335304
WoS: 000306997300005
Exporter : BibTex | endNote
6 Citations
Résumé:

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.