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

Brahim Fakrach (1) , Fatima Fergani (1) , M. Boutahir (1) , Abdelhai Rahmani (1) , Hassane Chadli (1) , Patrick Hermet (2) , Abdelali Rahmani (1)

1 LEM2A - Laboratoire d’Etude des Matériaux Avancés et Applications
2 ICGM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier

We report the structures and the nonresonant Raman spectra of hybrid systems composed of carbon fullerenes (C60 and C70) 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 derWaals 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 C60 and C70 fullerenes.

Mots clés: BN nanotube; fullerene; peapod; Raman spectroscopy; spectral moment’s method; structure

Domaines: Matériaux; Chimie théorique et/ou physique

Brahim Fakrach, Fatima Fergani, M. Boutahir, Abdelhai Rahmani, Hassane Chadli, et al.. Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study. Crystals, 2018, 8 (3), pp.118. ⟨10.3390/cryst8030118⟩. ⟨hal-01722985⟩