Fig. 2 | Scientific Reports

Fig. 2

From: Ligand-controlled growth and stabilization of doped ZnO2 nanoparticles for dual antibacterial and enzyme inhibition

Fig. 2Fig. 2

Geometry of ZnO2 supercell (2 × 2 × 1): (a) before optimization and (b) after optimization, showing no significant changes in bond lengths. Cit molecule adsorption on ZnO2 (oxygen terminated) (221) surface before (c) and after optimization (d) illustrating CO2 dissociation and unintended interactions between oxygen atoms of cit and ZnO2 surface. (e,f) ZnO2 (221) surface relaxation with 10 Å vacuum, highlighting spontaneous surface oxygen movement and Zn–O2 bond formation (2.69 Å) after free atomic relaxation. (g,h) Cit adsorption on ZnO2 (111) surface, showing successful Zn–O coordination bonds (2.04–2.19 Å) and hydrogen bonding due to cit molecular bending.

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