Fig. 2: Surface properties of ZnO modeled with PLIP and PLIP+Q.
From: Competing nucleation pathways in nanocrystal formation
a, b Solid-vacuum surface energy measured with PLIP and PLIP+Q for different ZnO polymorphs. a Surface energy error with nonpolar and polar surfaces, respectively, on the left and on the right. b Value of the surface energy when focusing on WRZ and ZBL polymorphs. In violet, the polar surfaces are highlighted. “(R)" designates polar-reconstructed surfaces. c, d Nanoparticle energy when comparing PLIP and PLIP+Q. c Optimized nanoparticles without any polar surfaces as obtained by Vines et al.23 and d non-optimized nanoparticles created to exhibit polar surfaces.
