Fig. 3: Results of the computational framework ‘Cluster Assembler’. | Nature Chemistry

Fig. 3: Results of the computational framework ‘Cluster Assembler’.

From: A living library concept to capture the dynamics and reactivity of mixed-metal clusters for catalysis

Fig. 3

a, Lowest energy structure of [Cu3Zn4](Cp*)5 (B) present in {1} showing a perfect match with the previously reported crystal structure29. b, Lowest energy structure of [Cu11Zn6](Cp*)8(CO2)2(HCO2) (Z) present in {3}. Colour code: Cu, orange; Zn, blue; C, grey; O, red; H, white; Cp* and ligands are depicted as wireframes for the sake of clarity.

Back to article page