Tu Xingchen, Wang Hao, Shen Ziyong, Wang Yongfeng, Sanvito Stefano, Hou Shimin
Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China.
School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Ireland.
J Chem Phys. 2016 Dec 28;145(24):244702. doi: 10.1063/1.4972867.
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.
采用非平衡格林函数形式结合密度泛函理论，研究了铜金属化卡宾的原子结构和电子输运性质。我们的计算表明，在卡宾中引入铜原子可提高其对佩尔斯畸变的鲁棒性，从而使铜金属化卡宾表现为一维金属。当有限的铜金属化卡宾链连接到两个（111）取向的铂电极时，对于顶位和吸附原子结合位点，均获得了近似线性的电流-电压特性。这是由于铜金属化卡宾链与铂电极之间存在有效的电子耦合，证明了铜金属化卡宾链作为分子导线在未来电子器件中的应用前景广阔。
