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Molecular Design to Enhance the Thermal Stability of a Photo Switchable Molecular Junction Based on Dimethyldihydropyrene and Cyclophanediene Isomerization
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. University of Science and Technology of China.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3282-0711
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2015 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 21, 11468-11474 p.Article in journal (Refereed) Published
Abstract [en]

Photoswitchable molecular devices based on dimethyldihydropyrene (DHP) and cyclophanediene (CPD) isomers in gold junctions have been systematically studied by using first-principles calculations. The reaction pathways for the forth- and back-isomerization between DHP and CPD have been explored. It is found that along the ground state, the calculated barrier for the back-isomerization from CPD to DHP is as high as 23.2 kcal/mol. The forth- and back-isomerization on excited state was found to be much easier compared to that on the ground state. Our calculations have shown that the same conclusions about the reaction pathways can be drawn for the DHP/CPD derivatives that were experimentally studied. It is revealed that the thermal stability of the molecular switch can be significantly enhanced when certain substitutions are employed. A desirable substitution that gives a larger ON/OFF ratio and higher thermal stability is proposed for these isomeric systems. We have also found that the electrode distance has a huge impact on the electron transport properties, as well as the switching performance, of these junctions, which nicely explains some puzzling experimental observations.

Place, publisher, year, edition, pages
2015. Vol. 119, no 21, 11468-11474 p.
Keyword [en]
Photoinduced Electron-Transfer, Symmetry Forbidden, Gate-Voltage, Temperature, Derivatives, Energy, Photochromism, Polyimides, Complexes
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-169964DOI: 10.1021/acs.jpcc.5b02201ISI: 000355495600021Scopus ID: 2-s2.0-84930660675OAI: oai:DiVA.org:kth-169964DiVA: diva2:826541
Note

QC 20150625

Available from: 2015-06-25 Created: 2015-06-25 Last updated: 2017-12-04Bibliographically approved
In thesis
1. Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions
Open this publication in new window or tab >>Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, we focus on the structural identification of the interface using surface enhanced Raman spectroscopy (SERS) and inelastic electron tunnelling scattering (IETS). Two different molecular junctions, namely gold/ trans-1,2-bis (4-pyridyl) ethylene/gold junction and gold/4,4'-bipyridine/gold junctions in various conditions were studied and the corresponding configurations were determined. The enhancement in SERS was also studied by employing the time-dependent density functional theory. Furthermore, we studied some properties of the interface, such as the stability of the adsorbates and charge transfer properties of molecular junctions. The decrease in the stability of molecules was found when adsorbed on metallic surface and trapped in metallic junctions. Our studies explained several puzzles and by rational design, more stable molecular devices were obtained.

Place, publisher, year, edition, pages
Stockholm, Sweden: KTH Royal Institute of Technology, 2016. 71 p.
Series
TRITA-BIO-Report, ISSN 1654-2312 ; 2016:12
Keyword
SERS, IETS, Interface, Chemical Stability
National Category
Natural Sciences Chemical Sciences Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-185947 (URN)978-91-7595-992-4 (ISBN)
Public defence
2016-05-25, FA32, Roslagstullsbacken 21, Stockholm, 10:00 (English)
Opponent
Supervisors
Available from: 2016-04-29 Created: 2016-04-29 Last updated: 2016-04-29Bibliographically approved

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Duan, SaiLuo, Yi

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