First-principles calculation on the zero-bias conductance of a   gold/1,4-diaminobenzene/gold molecular junction

doi:10.1088/0957-4484/18/34/345203

CORC > 北京大学 > 信息科学技术学院

	First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction
	Ning, Jing ; Li, Rui ; Shen, Xin ; Qian, Zekan ; Hou, Shimin ; Rocha, A. R. ; Sanvito, S.
刊名	nanotechnology
	2007
关键词	DENSITY-FUNCTIONAL THEORY ELECTRON-TRANSPORT ENERGY FORMALISM ORBITALS EXCHANGE DEVICES
DOI	10.1088/0957-4484/18/34/345203
英文摘要	The conductance of a Au/1,4-diaminobenzene/Au molecular junction is investigated using a fully self-consistent ab initio technique which combines the non-equilibrium Green's function formalism with density functional theory. The transmission coefficient at the Fermi level is calculated to be 0.028, in reasonable quantitative agreement with the recent break junction experiments (0.0064). Transport is mainly through the highest occupied molecular orbital (HOMO) and the HOMO-2 state of the 1,4-diaminobenzene molecule. These states are all pi conjugated orbitals formed from the p-orbitals of the two nitrogen atoms and a pi-type orbital on the benzene backbone. Our calculations also demonstrate that these frontier molecular states form two sigma-type bonds with the s-orbitals of the gold adatoms, which is helpful in reducing the dependence of the junction conductance over the anchoring geometry.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000249278200005&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; SCI(E); EI; 14; ARTICLE; 34; 18
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/397686]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Ning, Jing,Li, Rui,Shen, Xin,et al. First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction[J]. nanotechnology,2007.
APA	Ning, Jing.,Li, Rui.,Shen, Xin.,Qian, Zekan.,Hou, Shimin.,...&Sanvito, S..(2007).First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction.nanotechnology.
MLA	Ning, Jing,et al."First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction".nanotechnology (2007).