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Transport properties of individual C60-molecules
Géranton, G., Seiler, C., Bagrets, A., Venkataraman, L. and Evers, Ferdinand
(2013)
Transport properties of individual C60-molecules.
The Journal of Chemical Physics 139 (23), p. 234701.
Date of publication of this fulltext: 18 Jun 2021 05:10
Article
DOI to cite this document: 10.5283/epub.46002
Abstract
Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom is through binding to one or two C-atoms of C60 with a tendency to promote the sp2-hybridization into an sp3-type one. Transport in these junctions is ...
Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom is through binding to one or two C-atoms of C60 with a tendency to promote the sp2-hybridization into an sp3-type one. Transport in these junctions is primarily through an unoccupied molecular orbital that is partly hybridized with the Au, which results in splitting the degeneracy of the lowest unoccupied molecular orbital triplet. The transmission through these junctions, however, cannot be modeled by a single Lorentzian resonance, as our results show evidence of quantum interference between an occupied and an unoccupied orbital. The interference results in a suppression of conductance around the Fermi energy. Our numerical findings are readily analyzed analytically within a simple two-level model.
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| Item type | Article | ||||
| Journal or Publication Title | The Journal of Chemical Physics | ||||
| Publisher: | American Institute of Physics (AIP) | ||||
|---|---|---|---|---|---|
| Open Access Type: | Due to SHERPA/RoMEO | ||||
| Volume: | 139 | ||||
| Number of Issue or Book Chapter: | 23 | ||||
| Page Range: | p. 234701 | ||||
| Date | 16 December 2013 | ||||
| Institutions | Physics > Institute of Theroretical Physics > Chair Ferdinand Evers | ||||
| Identification Number |
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| Dewey Decimal Classification | 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | No | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-460027 | ||||
| Item ID | 46002 |
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