Extending the Newns-Anderson model to allow nanotransport studies through molecules with floppy degrees of freedom

• Verfasst von: Bâldea, Ioan [VerfasserIn]
• Titel: Extending the Newns-Anderson model to allow nanotransport studies through molecules with floppy degrees of freedom
• Verf.angabe: Ioan Bâldea
• E-Jahr: 2012
• Jahr: 8 August 2012
• Umfang: 6 S.
• Fussnoten: Published online 8 August 2012 ; Gesehen am 02.08.2018
• Titel Quelle: Enthalten in: epl
• Ort Quelle: Les Ulis : EDP Sciences, 1986
• Jahr Quelle: 2012
• Band/Heft Quelle: 99(2012), 4, Seite 47002p1-47002p6
• ISSN Quelle: 1286-4854
• DOI: doi:10.1209/0295-5075/99/47002
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1578217385

Abstract

The Newns-Anderson model is ubiquitous in studies of the molecular transport in the presence of solvent (outer) reorganization. The present work demonstrates that intramolecular reorganization can also be significant for the transport through molecules with floppy degrees of freedom, for which the Newns-Anderson model can be extended. The expressions of the model parameters deduced from electronic structure calculations for (4, 4')-bipyridine (44BPY) quantitatively differ from those characteristic for outer reorganization due to strong intramolecular anharmonicities. These expressions can be utilized as input in transport calculations for 44BPY-based molecular junctions of experimental interest (Xu B. and Tao N. J., Science [http://dx.doi.org/10.1126/science.1087481] , 301 (2003) 1221 ; Pobelov I. V. et al. , J. Am. Chem. Soc. [http://dx.doi.org/10.1021/ja8054194] , 130 (2008) 16045 ; Widawsky J. R. et al. , Nano Lett. [http://dx.doi.org/10.1021/nl203634m] , 12 (2012) 354 ).