Journal of the American Chemical Society, Vol.140, No.32, 10080-10084, 2018
"Doping" of Polyyne with an Organometallic Fragment Leads to Highly Conductive Metallapolyyne Molecular Wire
Exploration of highly conductive molecules is essential to achieve single-molecule electronic devices. The present paper describes the results on single-molecule conductance study of polyyne wires doped with the organometallic Ru(dppe)(2) fragment, X-(C equivalent to C)(n)-Ru(dppe)(2)-(C equivalent to C)(n)-X. The metallapolyyne wires end capped with the gold fragments (X = AuL) are subjected to single-molecule conductance measurements with the STM break junction technique, which reveal the high conductance (10(-3)-10(-2) G(0); n = 2-4) with the low attenuation factor (0.25 angstrom(-1)) and the low contact resistance (33 k Omega). A unique "'doping'" effect of Ru(dppe)(2) fragment was found to lead to the high performance as suggested by the hybrid density functional theory-nonequilibrium green function calculation.