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Evers, Ferdinand ; Weigend, F. ; Koentopp, M.

Conductance of molecular wires and transport calculations based on density-functional theory

Evers, Ferdinand , Weigend, F. und Koentopp, M. (2004) Conductance of molecular wires and transport calculations based on density-functional theory. Physical Review B 69 (23), S. 235411.

Veröffentlichungsdatum dieses Volltextes: 05 Jul 2021 09:17
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.46228


Zusammenfassung

The experimental value for the zero bias conductance of organic molecules coupled by thiol-groups to gold electrodes tends to be much smaller than the theoretical result based on density functional theory (DFT) calculations, often by orders of magnitude. To address this puzzle we have analyzed the regime within which the approximations made in these calculations are valid. Our results suggest ...

The experimental value for the zero bias conductance of organic molecules coupled by thiol-groups to gold electrodes tends to be much smaller than the theoretical result based on density functional theory (DFT) calculations, often by orders of magnitude. To address this puzzle we have analyzed the regime within which the approximations made in these calculations are valid. Our results suggest that a standard step in DFT based transport calculations, namely approximating the exchange-correlation potential in quasistatic nonequilibrium by its standard equilibrium expression, is not justified at weak coupling. We propose, that the breakdown of this approximation is the most important source for overestimating the width of the experimentally observed conductance peak and therefore also of the zero bias conductance. We present a numerical study on the conductance of an organic molecule that has recently been studied in experiments that fully agrees with this conclusion.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Review B
Verlag:American Physical Society (APS)
Band:69
Nummer des Zeitschriftenheftes oder des Kapitels:23
Seitenbereich:S. 235411
Datum25 Juni 2004
InstitutionenPhysik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers
Identifikationsnummer
WertTyp
10.1103/PhysRevB.69.235411DOI
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenNein
URN der UB Regensburgurn:nbn:de:bvb:355-epub-462280
Dokumenten-ID46228

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