Investigation of the charge transport in model single molecule junctions based on expanded bipyridinium molecular conductors

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F19%3A00501883" target="_blank" >RIV/61388955:_____/19:00501883 - isvavai.cz</a>

Výsledek na webu

<a href="http://hdl.handle.net/11104/0293865" target="_blank" >http://hdl.handle.net/11104/0293865</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.electacta.2019.01.132" target="_blank" >10.1016/j.electacta.2019.01.132</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Investigation of the charge transport in model single molecule junctions based on expanded bipyridinium molecular conductors

Popis výsledku v původním jazyce

In this work the charge transport and energetics of a photochemically addressable single molecule switch based on the expanded bipyridinium core linked to an anchoring group with a controlled torsion angle θ was investigated. Electrochemical and UV-VIS absorption spectroscopy techniques complemented by the analysis based on density functional theory (DFT) show that for selected molecules the energy and shape of the LUMO is insensitive to the value of θ but the difference in torsion angle θ leads to a sizable shift of the LUMO energy and single molecule conductance value in a metal-molecule-metal junction for these molecules as shown by the combination of experimental single molecule break junction technique and theoretical non-equilibrium Green's function (NEGF)/DFT approach. The conductance switching ratio calculated from the cos 2 θ law is in a perfect agreement with the value obtained from the NEGF approach. Our combined experimental and theoretical approach paves the way for investigating expanded bipyridinium systems with multiple photochemically addressable units potentially achieving greater conductance switching ratios.

Název v anglickém jazyce

Investigation of the charge transport in model single molecule junctions based on expanded bipyridinium molecular conductors

Popis výsledku anglicky

In this work the charge transport and energetics of a photochemically addressable single molecule switch based on the expanded bipyridinium core linked to an anchoring group with a controlled torsion angle θ was investigated. Electrochemical and UV-VIS absorption spectroscopy techniques complemented by the analysis based on density functional theory (DFT) show that for selected molecules the energy and shape of the LUMO is insensitive to the value of θ but the difference in torsion angle θ leads to a sizable shift of the LUMO energy and single molecule conductance value in a metal-molecule-metal junction for these molecules as shown by the combination of experimental single molecule break junction technique and theoretical non-equilibrium Green's function (NEGF)/DFT approach. The conductance switching ratio calculated from the cos 2 θ law is in a perfect agreement with the value obtained from the NEGF approach. Our combined experimental and theoretical approach paves the way for investigating expanded bipyridinium systems with multiple photochemically addressable units potentially achieving greater conductance switching ratios.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Electrochimica acta

ISSN

0013-4686

e-ISSN

—

Svazek periodika

301

Číslo periodika v rámci svazku

APR 2019

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

267-273

Kód UT WoS článku

000459481700030

EID výsledku v databázi Scopus

2-s2.0-85061298246