A quest for ideal electric field-driven MX@C-70 endohedral fullerene memristors: which MX fits the best?

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00572312" target="_blank" >RIV/61388963:_____/23:00572312 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11310/23:10473249

Výsledek na webu

<a href="https://doi.org/10.1039/D3CP01149F" target="_blank" >https://doi.org/10.1039/D3CP01149F</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d3cp01149f" target="_blank" >10.1039/d3cp01149f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A quest for ideal electric field-driven MX@C-70 endohedral fullerene memristors: which MX fits the best?

Popis výsledku v původním jazyce

Endohedral fullerenes with a dipolar molecule enclosed in the fullerene cage have great potential in molecular electronics, such as diodes, switches, or molecular memristors. Here, we study a series of model systems based on MX@D-5h(1)-C-70 (M = a metal or hydrogen, X = a halogen or a chalcogen) endohedral fullerenes to identify potential molecular memristors and to derive a general formula for rapid identification of potential memristors among analogous MX@C-n systems. To obtain sufficiently accurate results for switching barriers and encapsulation energies, we perform a benchmark of ten DFT functionals against ab initio SCS-MP2 and DLPNO-CCSD(T) methods at the complete basis set limit. The whole series is then investigated using the PBE0 functional which was found to be the most efficient vs. the ab initio methods. Nine of the 34 MX@C-70 molecules studied are predicted to have suitable switching barriers to be considered as potential candidates for molecular switches and memristors. We have identified several structure-property relationships for the switching barrier and response of the systems to the electric field, in particular the dependence of the switching barrier on the available space for M-X switching and faster response of the system to the electric field with a larger dipole moment of MX and MX@C-70.

Název v anglickém jazyce

A quest for ideal electric field-driven MX@C-70 endohedral fullerene memristors: which MX fits the best?

Popis výsledku anglicky

Endohedral fullerenes with a dipolar molecule enclosed in the fullerene cage have great potential in molecular electronics, such as diodes, switches, or molecular memristors. Here, we study a series of model systems based on MX@D-5h(1)-C-70 (M = a metal or hydrogen, X = a halogen or a chalcogen) endohedral fullerenes to identify potential molecular memristors and to derive a general formula for rapid identification of potential memristors among analogous MX@C-n systems. To obtain sufficiently accurate results for switching barriers and encapsulation energies, we perform a benchmark of ten DFT functionals against ab initio SCS-MP2 and DLPNO-CCSD(T) methods at the complete basis set limit. The whole series is then investigated using the PBE0 functional which was found to be the most efficient vs. the ab initio methods. Nine of the 34 MX@C-70 molecules studied are predicted to have suitable switching barriers to be considered as potential candidates for molecular switches and memristors. We have identified several structure-property relationships for the switching barrier and response of the systems to the electric field, in particular the dependence of the switching barrier on the available space for M-X switching and faster response of the system to the electric field with a larger dipole moment of MX and MX@C-70.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA21-17806S" target="_blank" >GA21-17806S: Endohedrální fullereny pro molekulární součástky: Memristory a spinristory</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

25

Číslo periodika v rámci svazku

20

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

14245-14256

Kód UT WoS článku

000986210900001

EID výsledku v databázi Scopus

2-s2.0-85159351152