|
|||||
|
|
Encapsulation effect of π-conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single-walled carbon nanotubes |
|
| Authors: | Jamal Chenouf Mourad Boutahir Brahim Fakrach Abdelhai Rahmani Hassane Chadli Patrick Hermet Jose Mejía-López Abdelali Rahmani |
| Institution: | 1. Laboratoire d'Etude des Matériaux Avancés et Applications (LEM2A), Université Moulay Ismail, Meknes, Morocco;2. Laboratoire d'Etude des Matériaux Avancés et Applications (LEM2A), Université Moulay Ismail, Meknes, Morocco
Laboratoire de Physique Théorique et Appliquée, Université Sidi Mohammed Ben Abdellah, Faculté des Sciences Dhar El Mahraz Fez, Meknes, Morocco;3. Institut Charles Gerhardt Montpellier, University of Montpellier, CNRS, ENSCM, Montpellier, France;4. Centro de Investigación en Nanotecnología y Materiales Avanzados CIEN-UC, Facultad de Física, Pontificia Universidad Católica de Chile, Santiago, Chile |
| Abstract: | We developed a hybrid approach, combining the density functional theory, molecular mechanics, bond polarizability model and the spectral moment's method to compute the nonresonant Raman spectra of a single quaterthiophene (4T) molecule encapsulated into a single-walled carbon nanotube (metallic or semiconducting). We reported the optimal tube diameter allowing the 4T encapsulation. The influence of the encapsulation on the Raman modes of the 4T molecule and those of the nanotube (radial breathing modes and tangential modes) are analyzed. An eventual charge transfer between the 4T oligomer and the nanotube is discussed. |
| Keywords: | charge transfer CNTs Raman spectroscopy thiophene |