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Géranton, G. ; Seiler, C. ; Bagrets, A. ; Venkataraman, L. ; Evers, Ferdinand

Transport properties of individual C60-molecules

Géranton, G., Seiler, C., Bagrets, A., Venkataraman, L. und Evers, Ferdinand (2013) Transport properties of individual C60-molecules. The Journal of Chemical Physics 139 (23), S. 234701.

Veröffentlichungsdatum dieses Volltextes: 18 Jun 2021 05:10
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.46002


Zusammenfassung

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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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftThe Journal of Chemical Physics
Verlag:American Institute of Physics (AIP)
Band:139
Nummer des Zeitschriftenheftes oder des Kapitels:23
Seitenbereich:S. 234701
Datum16 Dezember 2013
InstitutionenPhysik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers
Identifikationsnummer
WertTyp
10.1063/1.4840535DOI
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-460027
Dokumenten-ID46002

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