Demonstrating why DFT-calculations for molecular transport in solvents need scissor corrections

• Verfasst von: Bâldea, Ioan [VerfasserIn]
• Titel: Demonstrating why DFT-calculations for molecular transport in solvents need scissor corrections
• Verf.angabe: Ioan Bâldea
• E-Jahr: 2013
• Jahr: 5 September 2013
• Umfang: 3 S.
• Fussnoten: Gesehen am 01.12.2020
• Titel Quelle: Enthalten in: Electrochemistry communications
• Ort Quelle: Amsterdam [u.a.] : Elsevier Science, 1999
• Jahr Quelle: 2013
• Band/Heft Quelle: 36(2013), Seite 19-21
• ISSN Quelle: 1873-1902
• DOI: doi:10.1016/j.elecom.2013.08.027
• Datenträger: Online-Ressource
• Sprache: eng
• Bibliogr. Hinweis: Erscheint auch als : Druck-Ausgabe: Bâldea, Ioan: Demonstrating why DFT-calculations for molecular transport in solvents need scissor corrections. - 2013
• Sach-SW: Density functional theory
• Sach-SW: Electron transport
• Sach-SW: Molecular electronics
• Sach-SW: Scissor corrections
• Sach-SW: Single-molecule junctions
• Sach-SW: Solvent effects
• K10plus-PPN: 174161273X

Abstract

With the aid of two typical molecules [(4, 4′)-bipyridine and octanedithiol], often used to fabricate nanoelectronic devices, we demonstrate why DFT calculations for the transport in single-molecule junctions immersed in solvents are not only quantitatively but also qualitatively inappropriate, (ii) why, in order to obtain meaningful results, scissor corrections are needed, and (iii) that scissor corrections can be deduced by quantum chemical calculations that can obviate the explicit treatment the atomistic structure of the solvent.