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%2F00216208%3A11320%2F21%3A10474217" target="_blank" >RIV/00216208:11320/21:10474217 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/21:00549115

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=yGdh.8rrXx" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=yGdh.8rrXx</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. As a consequence, the conducting properties of aromatic-antiaromatic analogues are closely related. For similar attachment points to the electrodes, an interference feature is expected in the HOMO-LUMO gap of one whenever it is absent in the other one. 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. As a consequence, the conducting properties of aromatic-antiaromatic analogues are closely related. For similar attachment points to the electrodes, an interference feature is expected in the HOMO-LUMO gap of one whenever it is absent in the other one. 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

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

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 : a European journal of chemical physics and physical chemistry

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