Table 1. Relative Total Energies (in eV) of Fluorine-Functionalized MXenes M2CF2 (M = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb).
| MXenes | model 1 | model 2 | model 3 | model 4 | model 5 | model 6 |
|---|---|---|---|---|---|---|
| Ce2CF2 | 3.16 | 0.00 | 0.714 | 0.353 | 1.42 | 1.89 |
| Pr2CF2 | 3.14 | 0.00 | 0.746 | 0.368 | 1.44 | 1.93 |
| Nd2CF2 | 3.13 | 0.00 | 0.779 | 0.382 | 1.46 | 1.96 |
| Sm2CF2 | 3.12 | 0.00 | 0.845 | 0.406 | 1.48 | 2.01 |
| Eu2CF2 | 3.15 | 0.00 | 0.890 | 0.425 | 1.49 | 2.05 |
| Gd2CF2 | 3.08 | 0.00 | 0.906 | 0.422 | 1.48 | 2.04 |
| Tb2CF2 | 3.13 | 0.00 | 0.928 | 0.426 | 1.46 | 2.04 |
| Dy2CF2 | 3.02 | 0.00 | 0.946 | 0.427 | 1.45 | 2.09 |
| Ho2CF2 | 2.99 | 0.00 | 0.972 | 0.426 | 1.43 | 2.04 |
| Er2CF2 | 3.05 | 0.00 | 1.08 | 0.517 | 1.51 | 2.13 |
| Tm2CF2 | 2.93 | 0.00 | 0.997 | 0.422 | 1.40 | 2.04 |
| Yb2CF2 | 4.50 | 0.00 | 0.547 | 0.256 | 2.15 | 2.61 |