Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study
| Autor: | Fatima Fergani, Patrick Hermet, Abdelhai Rahmani, Mourad Boutahir, Abdelali Rahmani, H. Chadli, B. Fakrach |
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| Přispěvatelé: | Laboratoire d’Etude des Matériaux Avancés et Applications (LEM2A), Université Moulay Ismail (UMI), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC) |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Nanotube
Fullerene Materials science BN nanotube General Chemical Engineering chemistry.chemical_element 02 engineering and technology 010402 general chemistry 01 natural sciences Inorganic Chemistry symbols.namesake chemistry.chemical_compound Condensed Matter::Materials Science Polarizability lcsh:QD901-999 Physics::Atomic and Molecular Clusters General Materials Science Physics::Atomic Physics structure fullerene [CHIM.MATE]Chemical Sciences/Material chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics spectral moment’s method 0104 chemical sciences [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry peapod chemistry Boron nitride Intermolecular potential Raman spectroscopy symbols Physical chemistry lcsh:Crystallography van der Waals force 0210 nano-technology Carbon |
| Zdroj: | Crystals Crystals, MDPI, 2018, 8 (3), pp.118. ⟨10.3390/cryst8030118⟩ Crystals, Vol 8, Iss 3, p 118 (2018) Crystals; Volume 8; Issue 3; Pages: 118 |
| ISSN: | 2073-4352 |
| DOI: | 10.3390/cryst8030118⟩ |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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