Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions.

@article{French2013StructuralOO,
  title={Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions.},
  author={William R. French and Christopher R. Iacovella and Ivan Rungger and Amaury de Melo Souza and Stefano Sanvito and Peter T. Cummings},
  journal={The journal of physical chemistry letters},
  year={2013},
  volume={4 6},
  pages={
          887-91
        }
}
We report detailed atomistic simulations combined with high-fidelity conductance calculations to probe the structural origins of conductance fluctuations in thermally evolving Au-benzene-1,4-dithiolate-Au junctions. We compare the behavior of structurally ideal junctions (where the electrodes are modeled as flat surfaces) to structurally realistic, experimentally representative junctions resulting from break-junction simulations. The enhanced mobility of metal atoms in structurally realistic… 
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