A quest for ideal electric field-driven MX@C₇₀ endohedral fullerene memristors: which MX fits the best?

Abstract

Endohedral fullerenes with a dipolar molecule enclosed in the fullerene cage have great poten-tial in molecular electronics, such as diodes, switches, or molecular memristors. Here, we study a series of...

Spinristor: A Spin‐Filtering Memristor

“…This level has also been found to be an accurate and cheap option in our recent study. [ 55 ] The position of the metal can switch between LM1 and LM1′ as the metal atom passes through the cavity of the cage to the other side, Figure 2f. To switch between the local minima, the Ti atom in the C 70 cage must pass through the respective TS which is computed to be 13.9 kcal mol −1 higher than LM1, Figure 2f.…”

“…To ensure a sufficiently large switching barrier in the proposed spinristor, we arrived at two model EMFs, Ti@ D 5h (1)‐C 70 and Zr@ D 5h (1)‐C 70 , with respective 13.9 and 32.8 kcal mol −1 field‐free (intrinsic) switching barriers according to PBE0/def2‐SVP computations [ 55 ] (see Experimental Section). We utilized the facts that group 4 to 6 elements are known to form strong polar‐covalent bonds to carbon atoms [ 56,57 ] and that D 5h (1)‐C 70 fullerene has an elliptical non‐isotropic shape with distinct binding sites for the selected metal atoms (Figure 2f).…”

Unraveling actinide–actinide bonding in fullerene cages: a DFT versus ab initio methodological study

“…The PBE0 functional has also proven to provide good results on energetics in fullerenes with small molecules enclosed and on spin-state energy levels in Ti@C 70 . 74,75…”

Regulating the orientation of a single coordinate bond by the synergistic action of mechanical forces and electric field

“…14,15 By utilizing the intense electric eld, molecules can undergo hydrogen tautomerization, 16 redox reactions, 17 chemical catalysis, 18,19 bond rupture, [20][21][22][23] and conductance switching. [24][25][26] It will be wonderful if we can continuously control in situ the single chemical bond orientation by directly controlling the electric eld (bias voltage). However, it has barely been reported primarily due to the absence of suitable testing systems and approaches.…”