Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/50397
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | First-principles scheme for spectral adjustment in nanoscale transport |
Autor: | García-Suárez, Víctor M. CSIC ORCID ; Lambert, Colin J. | Fecha de publicación: | 2011 | Editor: | Institute of Physics Publishing | Citación: | New Journal of Physics 13: 053026 (2011) | Resumen: | We implement a general method for correcting the low-bias transport properties of nanoscale systems within an ab initio methodology based on linear combinations of atomic orbitals. This method consists of adjusting the molecular spectrum, i.e. shifting the position of the occupied and unoccupied molecular orbitals to match the experimental highest occupied molecular orbital¿lowest unoccupied molecular orbital (HOMO¿LUMO (HL)) gap. Thus we show how the typical problem of an underestimated HL gap can be corrected, leading to quantitative and qualitative agreement with experiments. We show that an alternative method based on calculating the position of the relevant transport resonances and fitting them to Lorentzians can significantly underestimate the conductance and does not accurately reproduce the electron transmission coefficient between resonances. We compare this simple method in an ideal system of a benzene molecule coupled to featureless leads to more sophisticated approaches, such as GW, and find rather good agreement between both. We also present the results of a benzenedithiolate molecule between gold leads, where we study different coupling configurations for straight and tilted molecules, and show that this method yields the observed evolution of two-dimensional conductance histograms. We also explain the presence of low-conductance zones in such histograms by taking into account different coupling configurations. | Versión del editor: | http://dx.doi.org/10.1088/1367-2630/13/5/053026 | URI: | http://hdl.handle.net/10261/50397 | DOI: | 10.1088/1367-2630/13/5/053026 | Identificadores: | doi: 10.1088/1367-2630/13/5/053026 issn: 1367-2630 |
Aparece en las colecciones: | (CINN) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
First-principles scheme for spectral.pdf | 910,84 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
24
checked on 22-abr-2024
WEB OF SCIENCETM
Citations
24
checked on 28-feb-2024
Page view(s)
313
checked on 26-abr-2024
Download(s)
210
checked on 26-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.