Table 3.
Atomic and bond Mulliken charge population of the studied compositions.
Structure | Bonds | Atoms | Mulliken Charge |
Bond Population |
Ionicity index (Pi) |
---|---|---|---|---|---|
ZrO2 | (Zr-O3c) | Zr | +1.69 | 0.44, 0.39 | 0.72, 0.79 |
(Zr-O4c) | O3c | −0.83 | 0.3, 0.28 | 0.9, 0.92 | |
O4c | −0.86 | ||||
Ov | Zr-Ov-Zr | Zr | +1.4, +1.46 | — | |
Hi | Zr-(O3c-Hi) | Zr | +1.52, +1.6 | 0.7 | 0.35 |
Hi | +0.33 | ||||
HOv | (Zr-HOv-Zr) | Zr | +1.47, +1.52 | 0.25, 0.13 | 0.95, 0.99 |
HOv | −0.44 | 0.05, −0.01 | |||
(2H)Ov | (Zr1-H1-Zr2) | Zr1 | +1.52 | 0.18–0.2 | 0.99, 0.98 |
(Zr1-H2-Zr2) | Zr2 | +1.55 | 0.22–0.26 | 0.97, 0.94 | |
H1 | −0.41 | ||||
H2 | −0.28 |