Noncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: stability and optical properties from ab initio calculations

Walter Orellana, Julián D. Correa

Resultado de la investigación: Article

13 Citas (Scopus)

Resumen

The stability, electronic, and optical properties of single-walled carbon nanotubes (CNTs) and graphene non-covalently functionalized with free-base tetraphenylporphyrin (TPP) molecules is addressed by density functional theory calculations. We study the TPP physisorption on 42 CNT species, particularly those with chiral indices (n,m), where interaction between TPP and the CNT surface, with binding energies ranging from 1.1 to 1.8 eV, where higher energies can be associated with increasing CNT diameters. We also find that the TPP optical absorptions would not be affected by the CNT diameter or chirality. Results for the TPP physisorption on graphene show a remarkable stability with binding energy of 3.2 eV, inducing a small redshift on the π-stacked TPP absorption bands. The strong graphene–TPP interaction also induces a charge transfer from TPP to graphene, indicating a n-type doping mechanism without compromising the graphene structure.

Idioma originalEnglish
Páginas (desde-hasta)898-905
Número de páginas8
PublicaciónJournal of Materials Science
Volumen50
N.º2
DOI
EstadoPublished - 22 nov 2014

Huella dactilar

Carbon Nanotubes
Graphite
Graphene
Carbon nanotubes
Optical properties
Physisorption
Binding energy
Chirality
Single-walled carbon nanotubes (SWCN)
Electronic properties
Light absorption
Density functional theory
Charge transfer
Absorption spectra
Doping (additives)
Molecules
tetraphenylporphyrin

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

Citar esto

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T2 - stability and optical properties from ab initio calculations

AU - Orellana, Walter

AU - Correa, Julián D.

PY - 2014/11/22

Y1 - 2014/11/22

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AB - The stability, electronic, and optical properties of single-walled carbon nanotubes (CNTs) and graphene non-covalently functionalized with free-base tetraphenylporphyrin (TPP) molecules is addressed by density functional theory calculations. We study the TPP physisorption on 42 CNT species, particularly those with chiral indices (n,m), where interaction between TPP and the CNT surface, with binding energies ranging from 1.1 to 1.8 eV, where higher energies can be associated with increasing CNT diameters. We also find that the TPP optical absorptions would not be affected by the CNT diameter or chirality. Results for the TPP physisorption on graphene show a remarkable stability with binding energy of 3.2 eV, inducing a small redshift on the π-stacked TPP absorption bands. The strong graphene–TPP interaction also induces a charge transfer from TPP to graphene, indicating a n-type doping mechanism without compromising the graphene structure.

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