Cu-metalated carbyne acting as a promising molecular wire

doi:10.1063/1.4972867

CORC > 北京大学 > 信息科学技术学院

	Cu-metalated carbyne acting as a promising molecular wire
	Tu, Xingchen ; Wang, Hao ; Shen, Ziyong ; Wang, Yongfeng ; Sanvito, Stefano ; Hou, Shimin
刊名	JOURNAL OF CHEMICAL PHYSICS
	2016
关键词	ATOMIC CARBON CHAINS CONTAINING POLY-YNES ELECTRON-TRANSPORT LINEAR CARBON TRANSITION NANOTUBE DEVICES GRAPHENE
DOI	10.1063/1.4972867
英文摘要	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); ARTICLE; smhou@pku.edu.cn; 24; 145
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/457967]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Tu, Xingchen,Wang, Hao,Shen, Ziyong,et al. Cu-metalated carbyne acting as a promising molecular wire[J]. JOURNAL OF CHEMICAL PHYSICS,2016.
APA	Tu, Xingchen,Wang, Hao,Shen, Ziyong,Wang, Yongfeng,Sanvito, Stefano,&Hou, Shimin.(2016).Cu-metalated carbyne acting as a promising molecular wire.JOURNAL OF CHEMICAL PHYSICS.
MLA	Tu, Xingchen,et al."Cu-metalated carbyne acting as a promising molecular wire".JOURNAL OF CHEMICAL PHYSICS (2016).