| Autor: |
Géranton, G., Seiler, C., Bagrets, A., Venkataraman, L., Evers, F. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 12/21/2013, Vol. 139 Issue 23, preceding p1-12, 13p, 2 Diagrams, 3 Charts, 7 Graphs |
| Abstrakt: |
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 spsup>3-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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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