Crljen Z, Baranović G
R. Bosković Institute, P.O. Box 180, 10002 Zagreb, Croatia.
Phys Rev Lett. 2007 Mar 16;98(11):116801. doi: 10.1103/PhysRevLett.98.116801. Epub 2007 Mar 12.
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.
我们报告了对与金电极接触的硫醇盐封端聚炔的电流-电压曲线和电导进行的完全自洽从头计算。我们发现聚炔的电导比其他共轭低聚物大一个数量级。原因在于费米能级处于最高占据分子轨道相关共振的深处。由于电导对施加偏压的依赖性较弱且几乎与分子链长度无关，聚炔表现为近乎完美的分子导线。
