Strong Be−N Interaction Induced Complementary Chemical Tuning to Design a Dual-gated Single Molecule Junction
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00574915" target="_blank" >RIV/61388963:_____/23:00574915 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15640/23:73623079 RIV/61989100:27740/23:10253091
Result on the web
<a href="https://doi.org/10.1002/chem.202301473" target="_blank" >https://doi.org/10.1002/chem.202301473</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chem.202301473" target="_blank" >10.1002/chem.202301473</a>
Alternative languages
Result language
angličtina
Original language name
Strong Be−N Interaction Induced Complementary Chemical Tuning to Design a Dual-gated Single Molecule Junction
Original language description
The interaction between pyridines and the π-hole of BeH2 leads to the formation of strong beryllium-bonded complexes. Theoretical investigations demonstrate that the Be−N bonding interaction can effectively regulate the electronic current through a molecular junction. The electronic conductance exhibits distinct switching behavior depending on the substituent groups at the para position of pyridine, highlighting the role of Be−N interaction as a potent chemical gate in the proposed device. The complexes exhibit short intermolecular distances ranging from 1.724 to 1.752 Å, emphasizing their strong binding. Detailed analysis of electronic rearrangements and geometric perturbations upon complex formation provides insights into the underlying reasons for the formation of such strong Be−N bonds, with bond strengths varying from −116.25 to −92.96 kJ/mol. Moreover, the influence of chemical substituents on the local electronic transmission of the beryllium-bonded complex offers valuable insights for the implementation of a secondary chemical gate in single-molecule devices. This study paves the way for the development of chemically gateable, functional single-molecule transistors, advancing the design and fabrication of multifunctional single-molecule devices in the nanoscale regime.
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
10402 - Inorganic and nuclear chemistry
Result continuities
Project
<a href="/en/project/GX19-27454X" target="_blank" >GX19-27454X: Control of electronic properties of metal-containing molecules through their noncovalent interactions with solvents, ligands and 2D nanosystems</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemistry - A European Journal
ISSN
0947-6539
e-ISSN
1521-3765
Volume of the periodical
29
Issue of the periodical within the volume
52
Country of publishing house
DE - GERMANY
Number of pages
11
Pages from-to
e202301473
UT code for WoS article
001051765500001
EID of the result in the Scopus database
2-s2.0-85168137107