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2008-09-04 - Article/Dans un journal avec peer-review - Anglais - 1 page(s)

Stadler R., Geskin V.M., Cornil Jérôme , "Towards a Theoretical Description of Molecular Junctions in the Coulomb Blockade Regime Based on Density Functional Theory" in Physical Review, 78, 11, 113402

  • Edition : Cornell University
  • Codes CREF : Physique de l'état solide (DI1261), Chimie quantique (DI1321)
  • Unités de recherche UMONS : Chimie des matériaux nouveaux (S817)
  • Instituts UMONS : Institut de Recherche en Science et Ingénierie des Matériaux (Matériaux)
Texte intégral :

Abstract(s) :

(Anglais) Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent tunneling regime. However, the applicability of these methods for transport in the Coulomb blockade (CB) regime is still under debate. We present here NEGF-DFT calculations performed on simple model systems in the presence of an effective gate potential. The results show that: i) the CB addition energies can be predicted with such an approach with reasonable accuracy; ii) neither the magnitude of the Kohn-Sham gap nor the lack of a derivative discontinuity in the exchange-correlation functional represent a problem for this purpose.

Notes :
  • (Anglais) Lecture en ligne: http://www.cms.tuwien.ac.at/media/pdf/publications/PRB-78-113402.pdf
Identifiants :
  • DOI : 10.1103/PhysRevB.78.113402