Encapsulation effect of pi-conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single-walled carbon nanotubes

Chenouf, Jamal; Boutahir, Mourad; Fakrach, Brahim; Rahmani, Abdelhai; Chadli, Hassane; Hermet, Patrick; Mejia-Lopez, Jose; Rahmani, Abdelali

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.

Más información

Título según WOS: Encapsulation effect of pi-conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single-walled carbon nanotubes
Título de la Revista: JOURNAL OF COMPUTATIONAL CHEMISTRY
Volumen: 41
Número: 28
Editorial: Wiley
Fecha de publicación: 2020
Página de inicio: 2420
Página final: 2428
DOI:

10.1002/JCC.26408

Notas: ISI