Fig. 1: Crystal and electronic structures of Y3Pd2. | Nature Communications

Fig. 1: Crystal and electronic structures of Y3Pd2.

From: Palladium-bearing intermetallic electride as an efficient and stable catalyst for Suzuki cross-coupling reactions

Fig. 1

a Crystal structure of stoichiometric Y3Pd2. Y and Pd atoms are depicted as gray and orange balls, respectively. X1, X2, and X3 sites are indicated using black solid arrows. b Calculated band structure of stoichiometric Y3Pd2. The contributions of X1, X2, and X3 sites are indicated using red, green and blue dots, respectively. c Calculated work functions for the most stable surface, Y3Pd2(0001). The inset shows the 0001 surface of Y3Pd2. d Comparison of the Fermi level for Y3Pd2 and the unoccupied (LUMO) states for aryl halides, iodobenzene, and bromobenzene.

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