Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F16%3A00369804" target="_blank" >RIV/68407700:21340/16:00369804 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/16:00471011
Result on the web
<a href="https://doi.org/10.1088/0957-4484/27/28/285202" target="_blank" >https://doi.org/10.1088/0957-4484/27/28/285202</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/0957-4484/27/28/285202" target="_blank" >10.1088/0957-4484/27/28/285202</a>
Alternative languages
Result language
angličtina
Original language name
Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions
Original language description
We report non-adiabatic molecular dynamic simulations of the ring opening reaction of diarylethene (DAE) derivative molecules, both free standing and embedded between gold electrodes. Simulations are performed by the surface hopping method employing density functional theory. Typically, the free-standing molecules exhibit large quantum yields to open and close; however the process is quenched for the molecules embedded between electrodes. Our simulations reveal the importance of the DAE side chemical groups, which explain the efficiency of the quenching process. Namely, delocalization of the LUMO state contributes to electronic coupling between the molecule and electrodes, suppressing or enhancing the reaction process. The simulations indicate that a proper choice of the chemical side group, which provides the strong localization of the LUMO state, can substantially diminish the quenching mechanism. Additionally, we analyze a strong dependency of the quantum yield of the opening reaction coming from the mechanical strength of the molecules.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20201 - Electrical and electronic engineering
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Nanotechnology
ISSN
0957-4484
e-ISSN
1361-6528
Volume of the periodical
27
Issue of the periodical within the volume
28
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
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UT code for WoS article
000377503100011
EID of the result in the Scopus database
2-s2.0-84975057125