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

Vista sencilla de ítem
dc.contributor.authorOrellana, Walter
dc.contributor.authorCorrea, Julián D.
dc.date.accessioned2022-05-12T17:37:28Z
dc.date.available2022-05-12T17:37:28Z
dc.date.issued2014-11
dc.descriptionIndexación: Scopuses
dc.description.abstractThe 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. © 2014, Springer Science+Business Media New York.es
dc.description.urihttps://link-springer-com.recursosbiblioteca.unab.cl/content/pdf/10.1007/s10853-014-8650-0.pdf
dc.identifier.doi10.1007/s10853-014-8650-0
dc.identifier.issn00222461
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/22503
dc.language.isoenes
dc.publisherJournal of Materials Sciencees
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectBinding energyes
dc.subjectCalculationses
dc.subjectCharge transferes
dc.subjectDensity functional theoryes
dc.subjectNanotubeses
dc.subjectOptical propertieses
dc.subjectPhysisorptiones
dc.subjectSingle-walled carbon nanotubes (SWCN)es
dc.subjectStereochemistryes
dc.titleNoncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: stability and optical properties from ab initio calculationses
dc.typeArtículoes
Archivos
Bloque original
Mostrando 1 - 1 de 1
Miniatura
Nombre:
Orellana-Correa2015_Article_NoncovalentFunctionalizationOf.pdf
Tamaño:
1.32 MB
Formato:
Adobe Portable Document Format
Descripción:
Journal of Materials Science Volume 50, Issue 2, Pages 898 - 90522 November 2014
Descargar
Bloque de licencias
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
license.txt
Tamaño:
1.71 KB
Formato:
Item-specific license agreed upon to submission
Descripción:
Descargar
Colecciones
FIng - Artículos de Revista