Table 1 Calculated minimum bond length of TM-phosphorene (dTM-P), adsorption energy (Ead), total magnetic moment (Mtotal), and charge transferred from TM adatom to phosphorene for a single TM atom adsorbed at the most stable adsorption site on phosphorene
From: Adsorption of Transition Metals on Black Phosphorene: a First-Principles Study
Adatom | dTM-P (Å) | Ead (eV) | Mtotal (μB) | C (e) |
|---|---|---|---|---|
Fe | 2.16 | 3.254 | 2.00 | − 0.30 |
Co | 2.12 | 4.158 | 1.00 | − 0.17 |
Ni | 2.11 | 4.550 | 0.00 | − 0.12 |
Cu | 2.21 | 2.517 | 0.00 | − 0.29 |
Ru | 2.20 | 5.32 | 0.00 | + 0.16 |
Rh | 2.20 | 5.32 | 0.00 | + 0.16 |
Pd | 2.26 | 3.824 | 0.00 | + 0.07 |
Ag | 2.43 | 1.465 | 0.00 | − 0.21 |
Os | 2.18 | 5.547 | 0.00 | + 0.17 |
Ir | 2.19 | 5.969 | 0.00 | + 0.32 |
Pt | 2.22 | 5.219 | 0.00 | + 0.33 |
Au | 2.34 | 1.997 | 0.96 | + 0.16 |