Hostname: page-component-8448b6f56d-cfpbc Total loading time: 0 Render date: 2024-04-18T13:32:18.049Z Has data issue: false hasContentIssue false

Experimental and theoretical studies of Boron Nitride Nanotubes: Electric arc discharge and DFT calculations.

Published online by Cambridge University Press:  18 December 2012

R.A. Silva-Molina
Affiliation:
Universidad Autónoma de San Luis Potosí, Doctorado Institucional de Ciencia e Ingeniería en Materiales, DICIM 78290, San Luis Potosí, S.L.P., México
R. Gámez-Corrales*
Affiliation:
Departamento de Física, Universidad de Sonora, Rosales y Blvd. Luis Encinas 78000, Hermosillo, Sonora, México
R.A. Guirado-López
Affiliation:
Universidad Autónoma de San Luis Potosí, Instituto de Física, Zona Universitaria, 78290, San Luis Potosí, S.L.P., México
*
*Corresponding author: rogelio@correo.fisica.uson.mx Telephone number: (52) 662-259-2114
Get access

Abstract

We present a joint experimental and theoretical study dedicated to analyze the properties of Boron-Nitride (BN) nanotubes. First, multi-walled boron-nitride (MWBN) nanotubes were prepared by means of a modified electric arc discharge technique using boron-nitride powder. In a first stage, the BN powder was subjected to a ball milling process for about 100 hours in an atmosphere of ammonia. Later on, BN nanoparticle formation took place after the preparation of a pressed pellet at 300 °C to 25 kPa which was sintered in a furnace at approximately 1000 °C in nitrogen atmosphere for 15 hrs. The pellets were subsequently incorporated to the electrical arc discharge set up to obtain the MWBN nanotubes. The as-prepared MWBN nanotubes samples were characterized by scanning electron microscope, X-ray photoelectron spectroscopy, and micro RAMAN spectroscopy. Second, and in order to understand the measured data, extensive density functional theory calculations were performed. We present low energy atomic configurations for model finite-length armchair, zigzag, and chiral single-walled BN nanotubes, as well as for two-dimensional BN sheets. We calculate the vibrational spectra and the optical gap of each one of our considered structures and reveal how precise details of the local atomic environment can be revealed. Finally, we consider BN nanotubes functionalized with NH2, glycine and S-H molecules. We present the structural characteristics of the adsorbed configurations, charge transfer effects, and the electronic behavior. We conclude by underlining the crucial role played by molecular functionalization in order to tune the properties of these kinds of systems.

Type
Articles
Copyright
Copyright © Materials Research Society 2012

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Loiseau, A., et al. ., “Boron Nitride Nanotubes with Reduced Numbers of Layers Synthesized by Arc Discharge,Physical Review Letters, vol. 76, pp. 47374740, 1996.CrossRefGoogle Scholar
Arenal, R., “SYNTHÉSE DE NANOTUBES DE NITRURE DE BORE: ÉTUDES DE LA STRUCTURE ET DES PROPRI´ET´ES VIBRATIONNELLES ET ÉLECTRONIQUES,DOCTEUR DE L’UNIVERSIT´E ORSAY - PARIS SUD XI, Physique des Solides, Universit´e PARIS-SUD XI, Francia, 2005.Google Scholar
Wirtz, L., et al. ., “Ab initio calculations of the lattice dynamics of boron nitride nanotubes,Physical Review B, vol. 68, p. 045425, 2003.CrossRefGoogle Scholar
Zhukovskii, Y. F., et al. ., “Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches,Journal of Physics and Chemistry of Solids, vol. 70, pp. 796803, 2009.CrossRefGoogle Scholar
Ciofani, G., et al. ., “Preparation of Boron Nitride Nanotubes Aqueous Dispersions for Biological Applications,Journal of Nanoscience and Nanotechnology, vol. 8, pp. 62236231, 2008.CrossRefGoogle Scholar
Grasjo, Johan, et al. ., “Local Electronic Structure of Functional Groups in Glycine as Anion Zwitterion and Cation in Aqueous SolutionJournal Physical Chemistry, 2009.CrossRefGoogle ScholarPubMed
Zhi, C., et al. ., “Immobilization of Proteins on Boron Nitride Nanotubes,Journal of the American Chemical Society, vol. 127, pp. 1714417145, 2005.CrossRefGoogle Scholar
Jaffrennou, P., et al. ., “Optical properties of multiwall boron nitride nanotubes,physica status solidi (b), vol. 244, pp. 41474151, 2007.CrossRefGoogle Scholar