Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study
Source abstract
Abstract
We report the structures and the nonresonant Raman spectra of hybrid systems composed of carbon fullerenes ( C 60 and C 70 ) encased within single walled boron nitride nanotube. The optimal structure of these systems are derived from total energy minimization using a convenient Lennard-Jones expression of the van der Waals intermolecular potential. The Raman spectra have been calculated as a function of nanotube diameter and fullerene concentration using the bond polarizability model combined with the spectral moment method. These results should be useful for the interpretation of the experimental Raman spectra of boron nitride nanotubes encasing C 60 and C 70 fullerenes.
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Research context
OpenAlex topics: Fullerene Chemistry and Applications · Carbon Nanotubes in Composites · Boron and Carbon Nanomaterials Research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Laboratoire d’Etude des Matériaux Avancés et Applications (LEM2A), Université Moulay Ismaïl, FSM-ESTK-ESTM, BP 11201, Zitoune, 50000 Meknes, Morocco
Equipe Physique Informatique et Modélisation des Procédés, Ecole Superieur de Technologie BP 170 , 54000 Khénifra, Morocco
Institut Charles Gerhardt Montpellier, UMR-5253, CNRS, Université de Montpellier, ENSCM, Place E. Bataillon, 34095 Montpellier, France
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