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Thursday, March 21, 2013

Atomistic Simulations of Highly Conductive Molecular Transport Junctions Under Realistic Conditions

Peter T Cummings



, 2013, Accepted Manuscript

DOI: 10.1039/C3NR00459G, Communication

William R. French, Christopher Iacovella, Ivan Rungger, Amaury Melo Souza, Stefano Sanvito, Peter T Cummings

We report state-of-the-art atomistic simulations combined with high-fidelity conductance calculations to probe structure-conductance relationships in Au-benzenedithiolate(BDT)-Au junctions under elongation. Our results demonstrate that large increases in conductance are associated with...

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