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. 2021 Jul 12;13(28):33664–33676. doi: 10.1021/acsami.1c08236

Table 2. Computed Properties of O Adatoms on the SnO2 Surfaces in the Peroxide-like Configurations.

SnO2 facet adsorption position number of extra electrons net Bader charge on O2 unit (e) magnetic moment (μB) O–O bond length (Å)
(110) L 0 1.18 0 1.49
S 0 1.24 0 1.53
(100) S1 0 1.18 0 1.54
S2 0 1.26 0 1.50
(101) L 0 1.17 0 1.48
S 0 1.10 0 1.48