Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab initio calculations
No hay miniatura disponible
Archivos
Fecha
2015-06
Autores
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
Elsevier
Nombre de Curso
Licencia CC
Atribución 4.0 Internacional (CC BY 4.0)
Licencia CC
https://creativecommons.org/licenses/by/4.0/deed.es
Resumen
The optoelectronic properties of single- and double-wall carbon nanotubes (CNTs) noncovalently functionalized with tetraphenylporphyrins (TPPs) are addressed by dispersion-corrected ab initio calculations. Five CNT species with different chiralities were considered. We find that the most stable configurations are those where the CNTs are fully covered by TPPs, exhibiting binding energy of about 2 eV/TPP. The semiconducting CNT-TPP compounds show optical response characterized by a strong absorption associated to the TPP bands, with increasing intensity with the TPP concentration. In addition, molecular dynamic simulations show that the compounds would be stable at temperatures as high as 100°C. © 2015 Elsevier B.V. All rights reserved.
Notas
Indexación: Scopus
Palabras clave
Single Walled Nanotube, Nanorod, Carbon Nanotubes
Citación
Chemical Physics Letters Volume 634, Pages 47 - 5219 June 2015
DOI
10.1016/j.cplett.2015.05.055