Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study

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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Main Authors: Brahim Fakrach, Fatima Fergani, Mourad Boutahir, Abdelhai Rahmani, Hassane Chadli, Patrick Hermet, Abdelali Rahmani
Format: Article
Language:English
Published: MDPI AG 2018-03-01
Series:Crystals
Subjects:
BN nanotube
fullerene
peapod
Raman spectroscopy
spectral moment’s method
structure
Online Access:http://www.mdpi.com/2073-4352/8/3/118
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spelling 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
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AT fatimafergani structureandramanspectraofc60andc70fullerenesencasedintosinglewalledboronnitridenanotubesatheoreticalstudy
AT mouradboutahir structureandramanspectraofc60andc70fullerenesencasedintosinglewalledboronnitridenanotubesatheoreticalstudy
AT abdelhairahmani structureandramanspectraofc60andc70fullerenesencasedintosinglewalledboronnitridenanotubesatheoreticalstudy
AT hassanechadli structureandramanspectraofc60andc70fullerenesencasedintosinglewalledboronnitridenanotubesatheoreticalstudy
AT patrickhermet structureandramanspectraofc60andc70fullerenesencasedintosinglewalledboronnitridenanotubesatheoreticalstudy
AT abdelalirahmani structureandramanspectraofc60andc70fullerenesencasedintosinglewalledboronnitridenanotubesatheoreticalstudy
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