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

Result code in 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>

Alternative codes found

RIV/00216208:11310/23:10473249

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA21-17806S" target="_blank" >GA21-17806S: Endohedral Fullerenes for Molecular Components: Memristors and Spinristors</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

25

Issue of the periodical within the volume

20

Country of publishing house

GB - UNITED KINGDOM

Number of pages

12

Pages from-to

14245-14256

UT code for WoS article

000986210900001

EID of the result in the Scopus database

2-s2.0-85159351152