Strong Be−N Interaction Induced Complementary Chemical Tuning to Design a Dual-gated Single Molecule Junction

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989592:15640/23:73623079 RIV/61989100:27740/23:10253091

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Strong Be−N Interaction Induced Complementary Chemical Tuning to Design a Dual-gated Single Molecule Junction

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Strong Be−N Interaction Induced Complementary Chemical Tuning to Design a Dual-gated Single Molecule Junction

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

<a href="/cs/project/GX19-27454X" target="_blank" >GX19-27454X: Ovlivnění elektronických vlastností organometalických molekul pomocí jejich nekovalentních interakcí s rozpouštědly, ligandy a 2D nanosystémy</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemistry - A European Journal

ISSN

0947-6539

e-ISSN

1521-3765

Svazek periodika

29

Číslo periodika v rámci svazku

52

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

11

Strana od-do

e202301473

Kód UT WoS článku

001051765500001

EID výsledku v databázi Scopus

2-s2.0-85168137107