Unusual conductance of polyyne-based molecular wires

Details Unusual conductance of polyyne-based molecular wires Unusual conductance of polyyne-based molecular wires

2006-10-09

arxiv.org/abs/cond-mat/0610222v1

Physics

Condensed Matter

Materials Science

4 pages, 5 figures, 3 tables

Scientific paper

We report a full self-consistent ab initio calculation of the current-voltage curve and the conductance of thiolate capped polyynes in contact with gold electrodes. We find the conductance of polyynes an order of magnitude larger compared with other conjugated oligomers. The reason lies in the position of the Fermi level deep in the HOMO related resonance. With the conductance weakly dependent on the applied bias and almost independent of the length of the molecular chain, polyynes appear as nearly perfect molecular wires.

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