Origin of the Electron Transport Properties of Aromatic and Antiaromatic Single Molecule Circuits
The result's identifiers
Result code in 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>
Alternative codes found
RIV/68378271:_____/21:00549115
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Origin of the Electron Transport Properties of Aromatic and Antiaromatic Single Molecule Circuits
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN
1439-4235
e-ISSN
1439-7641
Volume of the periodical
22
Issue of the periodical within the volume
9
Country of publishing house
DE - GERMANY
Number of pages
6
Pages from-to
864-869
UT code for WoS article
000637582600001
EID of the result in the Scopus database
2-s2.0-85104006095