Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO2

Aura Merlano, Andrés Garay, F. R. Pérez, Angel Salazar

Resultado de la investigación: Contribución a una revistaArtículo de la conferenciarevisión exhaustiva

1 Cita (Scopus)

Resumen

In this work the effect of doping with aluminum (Al) and boron (B) an armchair (6,6) carbon nanotube on its sensibility to carbon dioxide (CO2) for possible application in sensors of this gas was studied. Using first-principles calculations within the framework of the density functional theory (DFT), adsorption energies were obtained in the cases when the molecule is initially perpendicular to the surface of the nanotube, near the dopant atom, and located above a carbon atom of the nanotube, above a C-C bond, or directly above the center of a hexagon. It was found that doping with Al does not improve the adsorption of the molecule compared to the pristine nanotube. However, doping with B slightly favors the adsorption for some of the considered positions. The results suggest that B doping might be an acceptable option in the design and construction of nano devices for CO2 detection.

Idioma originalInglés
Número de artículo012006
PublicaciónJournal of Physics: Conference Series
Volumen850
N.º1
DOI
EstadoPublicada - 13 jun. 2017
Publicado de forma externa
Evento5th Colombian Conference on Engineering Physics, CNIF 2016 - Medellin, Colombia
Duración: 26 sept. 201630 sept. 2016

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Publisher Copyright:
© Published under licence by IOP Publishing Ltd.

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