Origin of the electron transport properties of aromatic and antiaromatic single molecule circuits

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00549115" target="_blank" >RIV/68378271:_____/21:00549115 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/21:10474217

Výsledek na webu

<a href="https://doi.org/10.1002/cphc.202100010" target="_blank" >https://doi.org/10.1002/cphc.202100010</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cphc.202100010" target="_blank" >10.1002/cphc.202100010</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Origin of the electron transport properties of aromatic and antiaromatic single molecule circuits

Popis výsledku v původním jazyce

Antiaromatic molecules have been predicted to exhibit increased electron transport properties when placed between two nanoelectrodes compared to their aromatic analogues. While some studies have demonstrated this relationship, others have found no substantial increase. We use atomistic simulations to establish a general relationship between the electronic spectra of aromatic, antiaromatic, and quinoidal molecules and illustrate its implications for electron transport. We compare the electronic properties of a series of aromatic-antiaromatic counterparts and show that antiaromaticity effectively p-dopes the aromatic electronic spectra…. We demonstrate how the relative conductance of aromatic-antiaromatic pairs can be tuned and even reversed through the choice of chemical linker groups. Our work provides a general picture relating connectivity, (anti)aromaticity, and quantum interference and establishes new design rules for single molecule circuits.

Název v anglickém jazyce

Origin of the electron transport properties of aromatic and antiaromatic single molecule circuits

Popis výsledku anglicky

Antiaromatic molecules have been predicted to exhibit increased electron transport properties when placed between two nanoelectrodes compared to their aromatic analogues. While some studies have demonstrated this relationship, others have found no substantial increase. We use atomistic simulations to establish a general relationship between the electronic spectra of aromatic, antiaromatic, and quinoidal molecules and illustrate its implications for electron transport. We compare the electronic properties of a series of aromatic-antiaromatic counterparts and show that antiaromaticity effectively p-dopes the aromatic electronic spectra…. We demonstrate how the relative conductance of aromatic-antiaromatic pairs can be tuned and even reversed through the choice of chemical linker groups. Our work provides a general picture relating connectivity, (anti)aromaticity, and quantum interference and establishes new design rules for single molecule circuits.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA19-23702S" target="_blank" >GA19-23702S: Vývoj vodivosti skrze jednu molekulu z prvních principů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

ChemPhysChem

ISSN

1439-4235

e-ISSN

1439-7641

Svazek periodika

22

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

6

Strana od-do

864-869

Kód UT WoS článku

000637582600001

EID výsledku v databázi Scopus

2-s2.0-85104006095