Figure 4: Electrochemical properties and frontier MOs. | Nature Communications

Figure 4: Electrochemical properties and frontier MOs.

From: Single molecule magnet with an unpaired electron trapped between two lanthanide ions inside a fullerene

Figure 4

(a) Square wave voltammetry of Y2-I and Dy2-I in 0.1 M TBABF4/o-dichlorobenzene, vertical bars show positions of redox potentials (black for identical potentials in the two EMFs, red for the metal-based first reduction potentials found at −0.52 V in Y2-I and −0.60 V Dy2-I). (b) DFT-computed MO levels in Y2-I, spin-up (α) and spin-down (β) levels are shown separately; arrows denote electrons in occupied MOs; two components of the M–M bonding single-occupied MO are shown in red. (c) The same as b but for La2-I. It is noteworthy that the energies of the M–M bonding MOs in La2-I are considerably higher than those in Y2-I.

Back to article page