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Strong Be−N Interaction Induced Complementary Chemical Tuning to Design a Dual-gated Single Molecule Junction
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SYSNO ASEP 0574915 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Strong Be−N Interaction Induced Complementary Chemical Tuning to Design a Dual-gated Single Molecule Junction Tvůrce(i) Sutradhar, D. (IN)
Sarmah, Amrit (UOCHB-X) ORCID
Hobza, Pavel (UOCHB-X) RID, ORCID
Chandra, A. K. (IN)Číslo článku e202301473 Zdroj.dok. Chemistry - A European Journal. - : Wiley - ISSN 0947-6539
Roč. 29, č. 52 (2023)Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. DE - Německo Klíč. slova beryllium bond ; molecular electronics ; π-hole ; single-molecule junction ; supramolecular chemistry Obor OECD Inorganic and nuclear chemistry CEP GX19-27454X GA ČR - Grantová agentura ČR Způsob publikování Omezený přístup Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 001051765500001 EID SCOPUS 85168137107 DOI 10.1002/chem.202301473 Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2024 Elektronická adresa https://doi.org/10.1002/chem.202301473
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