Fig. 8: Configurations of adsorption and Bader charge. | Nature Communications

Fig. 8: Configurations of adsorption and Bader charge.

From: Ag3PO4 enables the generation of long-lived radical cations for visible light-driven [2 + 2] and [4 + 2] pericyclic reactions

Fig. 8

a–d The lowest-energy configurations of 1a and 2a molecules on the 2 × 2 region of the PO43−-terminated (100) facet of Ag3PO4. a and c are the top views. b and d are the side views. The labels a and b denote the cell axes. The pale-yellow spheres represent PO43− (r = 2.38 Å), and the cyan spheres represent Ag+ (r = 0.67 Å). 1a and 2a molecules are drawn to scale. e The atomic Bader charges of adsorbed 1a.

Back to article page