Cu-metalated carbyne acting as a promising molecular wire

The atomic structure and electronic transport properties of Cu-metalated carbyne are investigated by using the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that the incorporation of Cu atom in carbyne improves its robustness against Peierls distortion, thus to make Cu-metalated carbyne behave as a one-dimensional metal. When a finite Cu-metalated carbyne chain is connected to two (111)-oriented platinum electrodes, nearly linear current-voltage characteristics are obtained for both the atop and adatom binding sites. This is due to the efficient electronic coupling between the Cu-metalated carbyne chain and the Pt electrodes, demonstrating the promising applications of Cu-metalated carbyne chains as molecular wires in future electronic devices. Published by AIP Publishing.National Natural Science Foundation of China [61621061, 61271050, 61671021]; MOST of China [2013CB933404]; National Key Research and Development Program [2016YFA0201901]; European Research Council (QUEST project); AMBER [12/RC/2278]SCI(E)ARTICLEsmhou@pku.edu.cn2414