Phys. Rev. Lett. 98, 116801 (2007) [4 pages]Unusual Conductance of Polyyne-Based Molecular WiresReceived 4 May 2006; published 12 March 2007 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 highest occupied molecular orbital 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. © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.98.116801
DOI:
10.1103/PhysRevLett.98.116801
PACS:
85.65.+h, 71.15.Mb, 73.63.−b
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