Fig. 1: Structure and schematic illustration. | Nature Communications

Fig. 1: Structure and schematic illustration.

From: Molecular spin sensor for in-situ monitoring of crystallization behavior and phase transition in aromatic materials

Fig. 1

a DFT-optimized molecular structure of Y2@C79N at the level of B3LYP/6-31 G* ~ LANL2DZ for Y. (Nitrogen atom, carbon atoms and yttrium atoms are respectively colored in indigo, blue, and rose-red spheres.). b Calculated spin density distributions (orange) of Y2@C79N. c Schematic of the interaction between the N-substituted region in C79N cage and benzene ring. d Schematic of the orientation of Y2@C79N in crystalline aromatic materials.

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