English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/164585
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE   Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

Quantum nuclear motion of helium and molecular nitrogen clusters in carbon nanotubes

AutorLara Castells, María Pilar de
Fecha de publicación17-jul-2017
EditorReal Sociedad Española de Física
CitaciónXXXVI Reunión Bienal de la Real Sociedad Española de Física (2017)
ResumenHigh-surface areas and precisely tuned pores of carbon nanotubes make them relevant materials for applications such as in gas adsorption, selective separation of light isotopes, and nanoreactors for quasi one-dimensional confinement of metal nanoparticles. Understanding the role of quantum nuclear effects and intramolecular interactions in the motion of molecules in carbon nanotubes is deeply fundamental. Very recent experimental measurements at low temperatures (2-5 K) of Ohba [1] revealed that much more molecules of nitrogen than helium atoms absorb in small diameter (below 0.7 nm) carbon nanopores, despite of the larger kinetic diameter of the former. Using the helium density functional formulation for a large 4He droplet containing a carbon nanotubes inside, we first show that the experiment can be understood by considering very large zero-point effects in the helium motion, which includes the formation of cavities with zero helium densities [2]. Second, we present an ad-hoc developed nuclear wave-function treatment to provide a detailed insight into the effects of quantum confinement for both N2 and 4He clusters in carbon nanotubes as a function of the tube diameter [3]. Third, we describe our novel pairwise potential model [3] describing the gas adsorption to carbon materials which relies on DFT-based symmetry-adapted perturbation theory. Finally, we propose an embedding approach combining nuclear density functional and wave-function treatments [3].
DescripciónSantiago de Compostela, Facultade de Química,17-21 julio 2017. -- http://www.bienalrsef2017.com/bienalrsef17/
URIhttp://hdl.handle.net/10261/164585
Aparece en las colecciones: (CFMAC-IFF) Comunicaciones congresos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
accesoRestringido.pdf15,38 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.