title: Cu-metalated carbyne acting as a promising molecular wire.
abstract: 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.
authors.affiliation: Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China.
authors.forename: Xingchen
authors.initials: X
authors.lastname: Tu
authors.affiliation: Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China.
authors.forename: Hao
authors.initials: H
authors.lastname: Wang
authors.affiliation: Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China.
authors.forename: Ziyong
authors.initials: Z
authors.lastname: Shen
authors.affiliation: Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China.
authors.forename: Yongfeng
authors.initials: Y
authors.lastname: Wang
authors.affiliation: School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Ireland.
authors.forename: Stefano
authors.initials: S
authors.lastname: Sanvito
authors.affiliation: Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China.
authors.forename: Shimin
authors.initials: S
authors.lastname: Hou