ICCAS OpenIR
Transmission mechanism and quantum interference in fused thienoacenes coupling to Au electrodes through the thiophene rings
Li, Yang; Yu, Xi; Zhen, Yonggang; Dong, Huanli; Hu, Wenping
2019-08-07
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume21Issue:29Pages:16293-16301
AbstractSo far, quantum interference in molecular devices where the anchors are inseparable parts of the whole molecule has been seldom discussed. In this article, we perform first-principles calculations on the electronic transmission properties of a series of Au-thienoacene-Au junctions where the molecule interacts with electrodes through the S atoms in thiophene rings in a fused-ring system. The calculated binding energy of the Au-S interaction is highly dependent on the substitution sites of the thiophene rings, which agrees with the experimental report that the Au-S interaction is too weak to form a junction for some molecules. The electronic coupling at the molecule-electrode contact is also affected by the molecular structure. To distinguish the coupling mechanism, we show the importance of investigating the electron distribution of frontier molecular orbitals in combination with the percentage of the pi system in the partial density of states on the S atoms. Because of the difference in electronic coupling, comparison between molecules should be done with care. On the other hand, conductance suppression due to the destructive quantum interference originating from the molecular topology is demonstrated by comparing the properties of isomers with similar molecule-electrode coupling.
DOI10.1039/c9cp02249j
Indexed BySCI
Language英语
WOS IDWOS:000477705800035
EI Accession Number1463-9084
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/82678
Collection中国科学院化学研究所
AffiliationChinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Li, Yang,Yu, Xi,Zhen, Yonggang,et al. Transmission mechanism and quantum interference in fused thienoacenes coupling to Au electrodes through the thiophene rings[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(29):16293-16301.
APA Li, Yang,Yu, Xi,Zhen, Yonggang,Dong, Huanli,&Hu, Wenping.(2019).Transmission mechanism and quantum interference in fused thienoacenes coupling to Au electrodes through the thiophene rings.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(29),16293-16301.
MLA Li, Yang,et al."Transmission mechanism and quantum interference in fused thienoacenes coupling to Au electrodes through the thiophene rings".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.29(2019):16293-16301.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Li, Yang]'s Articles
[Yu, Xi]'s Articles
[Zhen, Yonggang]'s Articles
Baidu academic
Similar articles in Baidu academic
[Li, Yang]'s Articles
[Yu, Xi]'s Articles
[Zhen, Yonggang]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Li, Yang]'s Articles
[Yu, Xi]'s Articles
[Zhen, Yonggang]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.