The stability, electronic and optical properties of single-walled carbon nanotubes (CNTs) and graphene noncovalently functionalized with free-base tetraphenylporphyrin (TPP) molecules is addressed by density functional theory calculations, including corrections to dispersive interactions. We study t...

Full description

Autores:

Tipo de recurso:

Fecha de publicación:

2014

Institución:

Universidad de Medellín

Repositorio:

Repositorio UDEM

Idioma:

eng

OAI Identifier:

oai:repository.udem.edu.co:11407/1348

Acceso en línea:

http://hdl.handle.net/11407/1348

Palabra clave:

Binding energy
Calculations
Carbon
Density functional theory
Optical properties
Physisorption
Single-walled carbon nanotubes (SWCN)
Stereochemistry
Yarn
Ab initio calculations
Chiral index
Functionalized
n-Type doping
Non-covalent functionalization
Red shift
Tetraphenylporphyrins
Graphene

Rights

restrictedAccess

License

http://purl.org/coar/access_right/c_16ec