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

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

Article

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

DOI to cite this document: 10.5283/epub.46228


Abstract

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

Item typeArticle
Journal or Publication TitlePhysical Review B
PublisherAmerican Physical Society (APS)
Open Access TypeDue to SHERPA/RoMEO
Volume69
Number of Issue or Book Chapter23
Page Rangep. 235411
Date25 June 2004
Date of publication05 Jul 2021 09:17
InstitutionsPhysics > Institute of Theroretical Physics > Chair Ferdinand Evers
Identification Number
ValueType
10.1103/PhysRevB.69.235411DOI
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgNo
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-462280
Item ID46228

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