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. 2021 Oct 17;11(10):2752. doi: 10.3390/nano11102752

Figure 12.

Figure 12

Kohn−Sham energy levels of neutral VO defects in a HAP supercell at the k = Γ point. The defect structure I is also representative of structures II and III (see text). The latter have gap states that deviate from those of VO(I) by less than 0.2 eV [33]. Adapted with permission from [8]. (Copyright (2019) American Chemical Society).