Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/137327
COMPARTIR / EXPORTAR:
SHARE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Elastic and inelastic electron transport through alkane-based molecular junctions |
Autor: | Foti, Giuseppe CSIC ORCID | Director: | Frederiksen, T. | Fecha de publicación: | 2014 | Editor: | CSIC-UPV - Centro de Física de Materiales (CFM) | Resumen: | In this thesis the electronic and transport properties of alkane-based molecular junctions are addressed by means of density functional theory (DFT) in combination with the nonequilibrium Green's function (NEGF) formalism. The chemical nature of the anchoring groups and the local geometry of the metal/molecule interface are found to control the electrostatics of band alignment and thus to strongly influence the conductance of the molecular junction. The inelastic tunneling spectra (IETS) of thiol-functionalized alkanes are calculated at different level of approximation and compared, providing at the same time useful guidance for computationally more efficient calculations. The calculated IETS is also used to unambiguously distinguish the highly conducting covalent Au-C bond of alkane chains to a gold surface from another binding scenario where a dimethyl-tin group is used. Finally, inelastic transport through a single electronic level weakly coupled to the leads is explored by means of the master equation approach. | Descripción: | Doctoral Thesis submitted for the Degree of Doctor in Physics by Giuseppe Foti. | URI: | http://hdl.handle.net/10261/137327 |
Aparece en las colecciones: | (CFM) Tesis |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
ALKANE-BASED.pdf | 8,84 MB | Unknown | Visualizar/Abrir |
CORE Recommender
Page view(s)
222
checked on 18-mar-2024
Download(s)
420
checked on 18-mar-2024
Google ScholarTM
Check
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.