Table 1 Total magnetic moment and the amount of charge transfer from Cu to Cu2O in int-2Oads with one VCu at different locations.
Structure | Type of VCu | VCu location | Charge transfer from Cu to Cu2O (e) | Total magnetic moment (μB) |
|---|---|---|---|---|
int-2Oads | N/A | N/A | 2.58 | 0.000 |
int-2Oads-VCu(1) | sat | Layer 1 | 2.79 | 0.000 |
int-2Oads-VCu(2) | sat | Layer 2 | 2.57 | 0.501 |
int-2Oads-VCu(3) | uns | 2.60 | 0.000 | |
int-2Oads-VCu(4) | sat | 2.57 | 0.420 | |
int-2Oads-VCu(5) | uns | 2.62 | 0.000 | |
int-2Oads-VCu(6) | uns | Layer 3 | 2.58 | 0.002 |
int-2Oads-VCu(7) | sat | 2.58 | 0.000 | |
int-2Oads-VCu(8) | sat | 2.58 | 0.001 | |
int-2Oads-VCu(9) | uns | 2.58 | 0.000 |
