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Noncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: stability and optical properties from ab initio calculations
(Journal of Materials Science, 2014-11)
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 ...
Water Flow in Silica Nanopores Coated by Carbon Nanotubes from a Wetting Translucency Perspective
(American Chemical Society, 2019)
Nearly frictionless water transport makes carbon nanotubes promising materials for use as conduits in nanofluidic applications. Here, we conduct molecular dynamics simulations of water flow within amorphous silica nanopores ...
Propiedades electrónicas en Nanotubos: un Estudio Ab Initio
(2017-06)
Comprender el comportamiento de sistemas mesoscópicos, como son los nanotubos de carbono, en términos de sus propiedades electrónicas contribuye a establecer más y mejores criterios, que pueden aportar a la evaluación de ...