Encapsulation effect of π ‐conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single‐walled carbon nanotubes.

Autor:	Chenouf, Jamal, Boutahir, Mourad, Fakrach, Brahim, Rahmani, Abdelhai, Chadli, Hassane, Hermet, Patrick, Mejía‐López, Jose, Rahmani, Abdelali
Předmět:	SINGLE walled carbon nanotubes CARBON nanotubes DOUBLE walled carbon nanotubes CHARGE transfer MOMENTS method (Statistics) DENSITY functional theory RAMAN spectroscopy
Zdroj:	Journal of Computational Chemistry; 10/30/2020, Vol. 41 Issue 28, p2420-2428, 9p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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