Ab initio investigation on electron transfer in molecular electronic   devices: A minimal model study

doi:10.1016/j.cplett.2007.03.051

CORC > 北京大学 > 化学与分子工程学院

	Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study
	Lu, Shen-Zhuang ; Liu, Wenjian ; Li, Xiang-Yuan
刊名	化学物理学快报
	2007
关键词	EFFECTIVE CORE POTENTIALS CONDUCTANCE FIELD RECTIFICATION TRANSPORT SYSTEMS WIRE
DOI	10.1016/j.cplett.2007.03.051
英文摘要	The electron transfer of a model system, Au-benzene-1,4-dithiolate-Au, in the presence of an external electric field is investigated. Both the cis- and traps-conformations are considered. The calculations show that, for both conformations, the interatomic distance between gold and sulfur on the site with an extra localized electron is shortened by about 0.17 angstrom when the extra electron transfers to the other site. On the other hand, the reorganization energies of both conformations are almost the same, about 29 kJ mol(-1). The electron transfer coupling matrix elements are 0.42 and 0.73 kJ mol(-1), while the threshold field strengths are 8.5 x 10(-4) and 7.4 x 10(-4) a.u. for the cis- and traps-conformations, respectively. (c) 2007 Published by Elsevier B.V.; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); 3; ARTICLE; 1-3; 85-90; 439
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/250948]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Lu, Shen-Zhuang,Liu, Wenjian,Li, Xiang-Yuan. Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study[J]. 化学物理学快报,2007.
APA	Lu, Shen-Zhuang,Liu, Wenjian,&Li, Xiang-Yuan.(2007).Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study.化学物理学快报.
MLA	Lu, Shen-Zhuang,et al."Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study".化学物理学快报 (2007).