Dr. Eduardo Hernandez Profile

Dr. Eduardo Hernandez

at Inst de Ciencia de Materials

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Proceedings Article | 29 April 2003 Paper

Lattice dynamics of the h-BN monolayer and single-walled BN nanotubes using a tight-binding model

Eduardo Hernandez, Daniell Sanchez-Portal

Proceedings Volume 5118, (2003) https://doi.org/10.1117/12.501470

KEYWORDS: Phonons, Chemical species, Raman spectroscopy, Carbon nanotubes, Acoustics, Spectroscopy, Active optics, Metals, Single walled carbon nanotubes, Nanostructures

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Vibrational spectroscopy, and in particular, Raman spectroscopy, has been frequently used to characterise carbon nanotube samples, and has even been used recently on individual single-walled carbon nanotubes, where it has demonstrated its capability for providing a full structural determination. Single-walled nanotubes of BN can now also be readily synthesised, and in this context it is interesting to consider the application of vibrational spectroscopy for the characterisation of BN nanotube samples. In this talk I will present results from a theoretical study of the vibrational properties of a BN mono-layer and of a series of single-walled BN nanotubes. These results have been obtained using a non-orthogonal tight-binding model, which is complemented with an electrostatic model in order to take into account the polar nature of the material. I will discuss a number of properties derived from this study, such as phonon band structure and density of states, elastic constants, sound velocities, etc. I will also establish a comparison between the predictions derived from the zone-folding approach, frequently used in the analysis of Raman spectra of carbon nanotubes, and the direct calculation for BN nanotubes.

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