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Transport properties of individual C60-molecules

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Géranton, G. ; Seiler, C. ; Bagrets, A. ; Venkataraman, L. ; Evers, Ferdinand
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Date of publication of this fulltext: 18 Jun 2021 05:10


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 ...


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