Origin of the periodic structure in the conductance curve of gold   nanojunctions in hydrogen environment

doi:10.1103/PhysRevB.93.125438

CORC > 北京大学 > 信息科学技术学院

	Origin of the periodic structure in the conductance curve of gold nanojunctions in hydrogen environment
	Jiang, Zhuoling ; Wang, Hao ; Sanvito, Stefano ; Hou, Shimin
刊名	PHYSICAL REVIEW B
	2016
关键词	MOLECULAR ELECTRONIC DEVICES NANOWIRES TRANSPORT AU IMPURITIES AG
DOI	10.1103/PhysRevB.93.125438
英文摘要	The evolution of the atomic structure and the vibrational and electronic transport properties of gold atomic junctions incorporating molecular and atomic hydrogen upon elongation have been investigated with the nonequilibrium Green's function formalism combined with density functional theory. Our calculations show that for the case of gold junctions doped with a single H-2 molecule the low-bias conductance drops rapidly with the electrodes' separation, while it remains almost constant if a single H atom replaces the molecule. In contrast, when one considers two H atoms adsorbed on a gold monatomic chain forming an Au-H-Au-H-Au double-bridge structure, the low-bias conductance increases first and then shows a plateau upon stretching the junction, in perfect agreement with experiments on gold nanocontacts in hydrogen environment. Furthermore, also the distribution of the calculated vibrational energies of the two H atoms is consistent with the experimental result in the low-conductance region, demonstrating clear evidence that hydrogen molecules can dissociate on stretched gold monatomic chains. These findings are helpful to improve our understanding of the structure-property relation of gold nanocontacts and also provide a new prospect for gold nanowires being used as chemical sensors and catalysts.; National Natural Science Foundation of China [61321001, 61271050]; MOST of China [2013CB933404]; European Research Council (QUEST project); AMBER [12/RC/2278]; SCI(E); ARTICLE; smhou@pku.edu.cn; 12; 93
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/438410]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Jiang, Zhuoling,Wang, Hao,Sanvito, Stefano,et al. Origin of the periodic structure in the conductance curve of gold nanojunctions in hydrogen environment[J]. PHYSICAL REVIEW B,2016.
APA	Jiang, Zhuoling,Wang, Hao,Sanvito, Stefano,&Hou, Shimin.(2016).Origin of the periodic structure in the conductance curve of gold nanojunctions in hydrogen environment.PHYSICAL REVIEW B.
MLA	Jiang, Zhuoling,et al."Origin of the periodic structure in the conductance curve of gold nanojunctions in hydrogen environment".PHYSICAL REVIEW B (2016).