Small angle symmetry splitting of helicene-based molecular wires on pyrolytic graphite

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00561795" target="_blank" >RIV/61388963:_____/22:00561795 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/22:00561795 RIV/00216208:11310/22:10453799 RIV/68407700:21230/22:00357360

Výsledek na webu

<a href="https://doi.org/10.1016/j.carbon.2022.03.013" target="_blank" >https://doi.org/10.1016/j.carbon.2022.03.013</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.carbon.2022.03.013" target="_blank" >10.1016/j.carbon.2022.03.013</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Small angle symmetry splitting of helicene-based molecular wires on pyrolytic graphite

Popis výsledku v původním jazyce

Synthesis of inherently chiral materials and investigation of their self-assembly into molecular wires or 2D crystals belongs to hot topics in nanotechnology. Here we report an inherent splitting of orientational symmetry of 10-500 nm long molecular wires assembled from 3 nm chiral helicene-based macrocycles on atomically flat HOPG surface. The symmetry splitting of molecular wire orientation by a small angle of (6.5 ± 0.5) degree is attributed to interaction of individual helicene-based macrocycle with HOPG. There is a good correlation between experimental AFM data and theoretical simulations using ReaxFF force field and Lennard-Jones (L-J) potential. In particular the new 1000 times faster computational method based on L-J potential and sequential addition of molecules is able to simulate formation of molecular wires and emergence of their symmetry splitting, which was not possible to do by conventional molecular dynamics.n

Název v anglickém jazyce

Small angle symmetry splitting of helicene-based molecular wires on pyrolytic graphite

Popis výsledku anglicky

Synthesis of inherently chiral materials and investigation of their self-assembly into molecular wires or 2D crystals belongs to hot topics in nanotechnology. Here we report an inherent splitting of orientational symmetry of 10-500 nm long molecular wires assembled from 3 nm chiral helicene-based macrocycles on atomically flat HOPG surface. The symmetry splitting of molecular wire orientation by a small angle of (6.5 ± 0.5) degree is attributed to interaction of individual helicene-based macrocycle with HOPG. There is a good correlation between experimental AFM data and theoretical simulations using ReaxFF force field and Lennard-Jones (L-J) potential. In particular the new 1000 times faster computational method based on L-J potential and sequential addition of molecules is able to simulate formation of molecular wires and emergence of their symmetry splitting, which was not possible to do by conventional molecular dynamics.n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10401 - Organic 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

2022

Kód důvěrnosti údajů

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

Název periodika

Carbon

ISSN

0008-6223

e-ISSN

1873-3891

Svazek periodika

193

Číslo periodika v rámci svazku

June

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

171-181

Kód UT WoS článku

000799149000006

EID výsledku v databázi Scopus

2-s2.0-85126715784