Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study
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...
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doaj-d2d6c6abf2074f3386211459fb0e94d72020-11-25T01:07:42ZengMDPI AGCrystals2073-43522018-03-018311810.3390/cryst8030118cryst8030118Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical StudyBrahim Fakrach0Fatima Fergani1Mourad Boutahir2Abdelhai Rahmani3Hassane Chadli4Patrick Hermet5Abdelali Rahmani6Laboratoire d’Etude des Matériaux Avancés et Applications (LEM2A), Université Moulay Ismaïl, FSM-ESTK-ESTM, BP 11201, Zitoune, 50000 Meknes, MoroccoLaboratoire d’Etude des Matériaux Avancés et Applications (LEM2A), Université Moulay Ismaïl, FSM-ESTK-ESTM, BP 11201, Zitoune, 50000 Meknes, MoroccoLaboratoire d’Etude des Matériaux Avancés et Applications (LEM2A), Université Moulay Ismaïl, FSM-ESTK-ESTM, BP 11201, Zitoune, 50000 Meknes, MoroccoLaboratoire d’Etude des Matériaux Avancés et Applications (LEM2A), Université Moulay Ismaïl, FSM-ESTK-ESTM, BP 11201, Zitoune, 50000 Meknes, MoroccoLaboratoire d’Etude des Matériaux Avancés et Applications (LEM2A), Université Moulay Ismaïl, FSM-ESTK-ESTM, BP 11201, Zitoune, 50000 Meknes, MoroccoInstitut Charles Gerhardt Montpellier, UMR-5253, CNRS, Université de Montpellier, ENSCM, Place E. Bataillon, 34095 Montpellier, FranceLaboratoire d’Etude des Matériaux Avancés et Applications (LEM2A), Université Moulay Ismaïl, FSM-ESTK-ESTM, BP 11201, Zitoune, 50000 Meknes, MoroccoWe 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.http://www.mdpi.com/2073-4352/8/3/118BN nanotubefullerenepeapodRaman spectroscopyspectral moment’s methodstructure |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Brahim Fakrach Fatima Fergani Mourad Boutahir Abdelhai Rahmani Hassane Chadli Patrick Hermet Abdelali Rahmani |
spellingShingle |
Brahim Fakrach Fatima Fergani Mourad Boutahir Abdelhai Rahmani Hassane Chadli Patrick Hermet Abdelali Rahmani Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study Crystals BN nanotube fullerene peapod Raman spectroscopy spectral moment’s method structure |
author_facet |
Brahim Fakrach Fatima Fergani Mourad Boutahir Abdelhai Rahmani Hassane Chadli Patrick Hermet Abdelali Rahmani |
author_sort |
Brahim Fakrach |
title |
Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study |
title_short |
Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study |
title_full |
Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study |
title_fullStr |
Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study |
title_full_unstemmed |
Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study |
title_sort |
structure and raman spectra of c60 and c70 fullerenes encased into single-walled boron nitride nanotubes: a theoretical study |
publisher |
MDPI AG |
series |
Crystals |
issn |
2073-4352 |
publishDate |
2018-03-01 |
description |
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. |
topic |
BN nanotube fullerene peapod Raman spectroscopy spectral moment’s method structure |
url |
http://www.mdpi.com/2073-4352/8/3/118 |
work_keys_str_mv |
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