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Isomer-Dependent Franck-Condon Blockade in Weakly Coupled Bipyridine Molecular Junctions
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3915-300X
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. University of Science and Technology of China.ORCID iD: 0000-0003-0007-0394
2014 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 27, 14853-14859 p.Article in journal (Refereed) Published
Abstract [en]

Franck-Condon blockade is an attractive functionality of molecular junctions, but its tunability is still a challenge that has not been fully addressed. We show here from first-principles calculations that the electron-vibration coupling strength of a weekly coupled bipyridine molecular junction can be largely tuned from weak to strong coupling regime through isomerization. Electron transport properties of four bipyridine isomers, namely 2,6'-bipyridine, 2,4'-bipyridine, 2,2'-bipyridine, and 4,4'-bipyridine, have been exclusively examined. A very strong Franck-Condon blockade is found to be associated with 2,2'-bipyridine and 4,4'-bipyridine molecules and should be observable experimentally. A gate-controlled conductance switch is proposed for a molecular junction with a 4,4'-bipyridine molecule. Our calculations have clearly demonstrated that bipyridine isomers are excellent candidates for the experimental study of vibration-mediated transport properties in a single molecule.

Place, publisher, year, edition, pages
2014. Vol. 118, no 27, 14853-14859 p.
Keyword [en]
Charge-Transport, Single, Conductance, Fluorescence
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-149205DOI: 10.1021/jp505871nISI: 000338980400016ScopusID: 2-s2.0-84904281976OAI: diva2:738769
Swedish Research Council

QC 20140819

Available from: 2014-08-19 Created: 2014-08-18 Last updated: 2014-08-19Bibliographically approved

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Tian, GuangjunLuo, Yi
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