Figure 5: Frontier MO analysis of TiLu2C@Ih-C80 and Lu2ScN@Ih-C80. | Nature Communications

Figure 5: Frontier MO analysis of TiLu2C@Ih-C80 and Lu2ScN@Ih-C80.

From: Endohedral fullerene with μ3-carbido ligand and titanium-carbon double bond stabilized inside a carbon cage

Figure 5

(a) Cyclic voltammetry and square wave voltammetry (SWV) curves of TiLu2C@Ih-C80 (black lines) and Lu2ScN@Ih-C80 (blue lines); (b) Kohn–Sham MO energy levels (occupied—black, unoccupied—pink) of TiLu2C@Ih-C80, TiLu2N@Ih-C80 and Lu2ScN@Ih-C80; (c) isosurfaces of the frontier MOs of TiLu2C@Ih-C80 and Lu2ScN@Ih-C80.

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