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Verfasst von:Bâldea, Ioan [VerfasserIn]   i
Titel:A quantum chemical study from a molecular transport perspective
Titelzusatz:ionization and electron attachment energies for species often used to fabricate single-molecule junctions
Verf.angabe:Ioan Bâldea
E-Jahr:2014
Jahr:27 May 2014
Umfang:20 S.
Fussnoten:Gesehen am 24.02.2021
Titel Quelle:Enthalten in: Organic photonics and electronics
Ort Quelle:Cambridge : Royal Society of Chemistry, 2014
Jahr Quelle:2014
Band/Heft Quelle:(2014), Seite 37-56
ISBN Quelle:978-1-78262-048-8
 1-78262-048-6
Abstract:The accurate determination of the lowest electron attachment (EA) and ionization (IP) energies for molecules embedded in molecular junctions is important for correctly estimating, for example, the magnitude of the currents (I) or the biases (V) where an I-V curve exhibits significant non-Ohmic behavior. Benchmark calculations for the lowest electron attachment and ionization energies of several typical molecules utilized to fabricate single-molecule junctions characterized by n-type conduction (4,4′-bipyridine, 1,4-dicyanobenzene and 4,4′-dicyano-1,1′-biphenyl) and p-type conduction (benzenedithiol, biphenyldithiol, hexanemonothiol and hexanedithiol) based on the EOM-CCSD (equation-of-motion coupled-cluster singles and doubles) state-of-the-art method of quantum chemistry are presented. They indicate significant differences from the results obtained within current approaches to molecular transport. The present study emphasizes that, in addition to a reliable quantum chemical method, basis sets much better than the ubiquitous double-zeta set employed for transport calculations are needed. The latter is a particularly critical issue for correctly determining EAs, which is impossible without including sufficient diffuse basis functions. The spatial distribution of the dominant molecular orbitals (MOs) is another important issue, on which the present study draws attention, because it sensitively affects the MO energy shifts Φ due to image charges formed in electrodes. The present results cannot substantiate the common assumption of a point-like MO midway between electrodes, which substantially affects the actual Φ-values.
DOI:doi:10.1039/C4FD00101J
URL:Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.

Volltext ; Verlag: https://doi.org/10.1039/C4FD00101J
 Volltext: https://pubs.rsc.org/en/content/articlelanding/2014/fd/c4fd00101j
 DOI: https://doi.org/10.1039/C4FD00101J
Datenträger:Online-Ressource
Sprache:eng
K10plus-PPN:1749302322
Verknüpfungen:→ Sammelwerk

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