Fig. 10
Optemized structure, HOMO-LUMO orbital distrbution and MESP mapping calculations of PVA-ZnO-G with 5 water molecules using the DFT: B3LYP/6–31(d, p) model.
Fig. 10 | Scientific Reports
Optemized structure, HOMO-LUMO orbital distrbution and MESP mapping calculations of PVA-ZnO-G with 5 water molecules using the DFT: B3LYP/6–31(d, p) model.
