Transport properties of individual C60-molecules

URN to cite this document:: urn:nbn:de:bvb:355-epub-460027
DOI to cite this document:: 10.5283/epub.46002

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

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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 ...