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Title: Transport properties of individual C{sub 60}-molecules

Electrical and thermal transport properties of C{sub 60} 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 C{sub 60} with a tendency to promote the  sp{sup 2}-hybridization into an  sp{sup 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.
Authors:
 [1] ; ;  [1] ;  [2] ;  [2] ;  [1] ;  [2] ;  [3]
  1. Institute of Nanotechnology, Karlsruhe Institute of Technology, Campus North, D-76128 Karlsruhe (Germany)
  2. (Germany)
  3. Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027 (United States)
Publication Date:
OSTI Identifier:
22253766
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 23; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; DENSITY FUNCTIONAL METHOD; FULLERENES; HYBRIDIZATION; MOLECULAR ORBITAL METHOD