Table. 2 Total energy and magnetization and separate magnetic moments of Mn dimer embedded in C2N. Two spin configurations (FM and AFM) were tested.
From: Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases
Spin Configuration | ETOT (eV) | MTOT (μB) | M/Mn-atom: Mn1, Mn2 (μB) | Mn–Mn Distance | Favored Coupling |
|---|---|---|---|---|---|
FM | − 1210.504 | 7.010 | 3.099, 3.101 | 2.207 | No |
AFM | − 1211.099 | 0.000 | 3.458, − 3.458 | 2.178 | Yes |
