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

0572312 - ÚOCHB 2024 RIV GB eng J - Journal Article
Tučková, Lucie - Jaroš, Adam - Foroutan-Nejad, Cina - Straka, Michal
A quest for ideal electric field-driven MX@C-70 endohedral fullerene memristors: which MX fits the best?
Physical Chemistry Chemical Physics. Roč. 25, č. 20 (2023), s. 14245-14256. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA21-17806S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : zeta valence quality * density functionals * basis sets
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3CP01149F

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.
Permanent Link: https://hdl.handle.net/11104/0343052