Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes

Julian David Correa, Elizabeth Florez, Miguel Eduardo Mora-Ramos

Resultado de la investigación: Contribución a una revistaArtículo

1 Cita (Scopus)

Resumen

© 2016 the Owner Societies. The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first principles using density functional theory within the supercell approach with periodic boundary conditions. The effect of the adsorption of hydrogen atoms on different sites, relative to the position of the nitrogen atom, is explicitly taken into account. Both non-chiral and chiral geometries are analyzed. The obtained band structure shows that the non-chiral (6,0) nanotube is a semimetal under all different doping and adsorption configurations treated. The non-chiral (10,0) nanotube behaves mostly as a semiconductor, with the band gap width modulated by nitrogen doping and the relative position of the adsorbed hydrogen atom. The increase of substitutional N doping from one to three atoms per cell turns a (6,5) single-walled carbon nanotube from a semiconductor into a semimetal at zero temperature. Optical absorption related to carrier transitions between the calculated states is investigated from the imaginary part of the dielectric function, constructed with the use of the calculated Kohn-Sham states. The importance of the variation of the relative position of the adsorbed hydrogen atom on the chemical and physical properties investigated is particularly highlighted.
Idioma originalInglés estadounidense
Páginas (desde-hasta)25663-25670
Número de páginas8
PublicaciónPhysical Chemistry Chemical Physics
Volumen18
N.º36
DOI
EstadoPublicada - 1 ene 2016

Huella dactilar

Carbon Nanotubes
Chemisorption
chemisorption
Hydrogen
hydrogen atoms
Nitrogen
metalloids
carbon nanotubes
nitrogen
Atoms
adatoms
nanotubes
hydrogen
Metalloids
Doping (additives)
adsorption
Nanotubes
chemical properties
nitrogen atoms
Semiconductor materials

Citar esto

@article{fde5743b306e4870ac127b4c8007ee30,
title = "Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes",
abstract = "{\circledC} 2016 the Owner Societies. The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first principles using density functional theory within the supercell approach with periodic boundary conditions. The effect of the adsorption of hydrogen atoms on different sites, relative to the position of the nitrogen atom, is explicitly taken into account. Both non-chiral and chiral geometries are analyzed. The obtained band structure shows that the non-chiral (6,0) nanotube is a semimetal under all different doping and adsorption configurations treated. The non-chiral (10,0) nanotube behaves mostly as a semiconductor, with the band gap width modulated by nitrogen doping and the relative position of the adsorbed hydrogen atom. The increase of substitutional N doping from one to three atoms per cell turns a (6,5) single-walled carbon nanotube from a semiconductor into a semimetal at zero temperature. Optical absorption related to carrier transitions between the calculated states is investigated from the imaginary part of the dielectric function, constructed with the use of the calculated Kohn-Sham states. The importance of the variation of the relative position of the adsorbed hydrogen atom on the chemical and physical properties investigated is particularly highlighted.",
author = "Correa, {Julian David} and Elizabeth Florez and Mora-Ramos, {Miguel Eduardo}",
year = "2016",
month = "1",
day = "1",
doi = "10.1039/c6cp04531f",
language = "American English",
volume = "18",
pages = "25663--25670",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "36",

}

Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes. / Correa, Julian David; Florez, Elizabeth; Mora-Ramos, Miguel Eduardo.

En: Physical Chemistry Chemical Physics, Vol. 18, N.º 36, 01.01.2016, p. 25663-25670.

Resultado de la investigación: Contribución a una revistaArtículo

TY - JOUR

T1 - Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes

AU - Correa, Julian David

AU - Florez, Elizabeth

AU - Mora-Ramos, Miguel Eduardo

PY - 2016/1/1

Y1 - 2016/1/1

N2 - © 2016 the Owner Societies. The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first principles using density functional theory within the supercell approach with periodic boundary conditions. The effect of the adsorption of hydrogen atoms on different sites, relative to the position of the nitrogen atom, is explicitly taken into account. Both non-chiral and chiral geometries are analyzed. The obtained band structure shows that the non-chiral (6,0) nanotube is a semimetal under all different doping and adsorption configurations treated. The non-chiral (10,0) nanotube behaves mostly as a semiconductor, with the band gap width modulated by nitrogen doping and the relative position of the adsorbed hydrogen atom. The increase of substitutional N doping from one to three atoms per cell turns a (6,5) single-walled carbon nanotube from a semiconductor into a semimetal at zero temperature. Optical absorption related to carrier transitions between the calculated states is investigated from the imaginary part of the dielectric function, constructed with the use of the calculated Kohn-Sham states. The importance of the variation of the relative position of the adsorbed hydrogen atom on the chemical and physical properties investigated is particularly highlighted.

AB - © 2016 the Owner Societies. The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first principles using density functional theory within the supercell approach with periodic boundary conditions. The effect of the adsorption of hydrogen atoms on different sites, relative to the position of the nitrogen atom, is explicitly taken into account. Both non-chiral and chiral geometries are analyzed. The obtained band structure shows that the non-chiral (6,0) nanotube is a semimetal under all different doping and adsorption configurations treated. The non-chiral (10,0) nanotube behaves mostly as a semiconductor, with the band gap width modulated by nitrogen doping and the relative position of the adsorbed hydrogen atom. The increase of substitutional N doping from one to three atoms per cell turns a (6,5) single-walled carbon nanotube from a semiconductor into a semimetal at zero temperature. Optical absorption related to carrier transitions between the calculated states is investigated from the imaginary part of the dielectric function, constructed with the use of the calculated Kohn-Sham states. The importance of the variation of the relative position of the adsorbed hydrogen atom on the chemical and physical properties investigated is particularly highlighted.

U2 - 10.1039/c6cp04531f

DO - 10.1039/c6cp04531f

M3 - Article

VL - 18

SP - 25663

EP - 25670

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 36

ER -