ICCAS OpenIR
Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study
Lu, Shen-Zhuang; Liu, Wenjian; Li, Xiang-Yuan
2007-05-04
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume439Issue:1-3Pages:85-90
AbstractThe 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.
DOI10.1016/j.cplett.2007.03.051
Indexed BySCI
Language英语
WOS IDWOS:000246609800018
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/62674
Collection中国科学院化学研究所
Corresponding AuthorLiu, Wenjian
Affiliation1.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing Natl Lab Mol Sci,Inst Theoret & Computat, Beijing 100871, Peoples R China
2.Leshan Normal Coll, Dept Environm & Life Sci, Leshan 614004, Sichuan, Peoples R China
3.Sichuan Univ, Coll Chem Engn, Chengdu 610065, Peoples R China
Recommended Citation
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]. CHEMICAL PHYSICS LETTERS,2007,439(1-3):85-90.
APA Lu, Shen-Zhuang,Liu, Wenjian,&Li, Xiang-Yuan.(2007).Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study.CHEMICAL PHYSICS LETTERS,439(1-3),85-90.
MLA Lu, Shen-Zhuang,et al."Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study".CHEMICAL PHYSICS LETTERS 439.1-3(2007):85-90.
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