Equilibrium distances (deq) of the molecules on graphene in each configuration as determined from the energy profiles of Fig. 6e and j, binding energies (Ebin), distances between the Co center and its neighbors (dCo1–X), HOMO–LUMO gap (ΔEHOMO–LUMO), electron transfer from molecule to substrate (Δq, in units of number of electrons), and total magnetization of each configuration of molecule on the surface (μ), as calculated by plane-wave DFT.
| System | d eq (Å) | E bin (eV) | d Co1–N1 (Å) | d Co1–N2 (Å) | d Co1–O1 (Å) | ΔEHOMO–LUMO (eV) | Δq (e−) | μ (μB) |
|---|---|---|---|---|---|---|---|---|
| 1 XRD (exp.) | — | — | 1.991 | 2.691 | 1.953 | 0.64 | — | 3.000 |
| 1 Isolated, DFT relax. | — | — | 1.954 | 2.860 | 1.918 | 0.85 | — | 3.000 |
| 1Conf. 1 | 2.61 | −0.83 | 1.955 | 2.856 | 1.917 | 0.76 | 0.065 | 3.078 |
| 1 Conf. 2 | 2.59 | −0.70 | 1.957 | 2.858 | 1.917 | 0.73 | 0.003 | 3.006 |
| 1 Conf. 3 | 2.50 | −0.73 | 1.955 | 2.816 | 1.917 | 0.76 | 0.056 | 3.075 |
| 1Conf. 4 | 2.72 | −1.08 | 1.955 | 2.811 | 1.919 | 0.74 | 0.016 | 3.020 |
| 2 XRD (exp.) | — | — | 1.992 | 2.695 | 1.961 | 0.65 | — | 3.000 |
| 2 Isolated, DFT relax. | — | — | 1.954 | 2.776 | 1.918 | 0.84 | — | 3.000 |
| 2Conf. 1 | 2.56 | −0.90 | 1.955 | 2.768 | 1.921 | 0.75 | 0.084 | 3.099 |
| 2 Conf. 2 | 2.65 | −0.92 | 1.955 | 2.782 | 1.917 | 0.74 | 0.014 | 3.020 |
| 2 Conf. 3 | 2.54 | −0.80 | 1.954 | 2.772 | 1.917 | 0.76 | 0.078 | 3.095 |
| 2 Conf. 4 | 2.24 | −1.15 | 1.957 | 2.768 | 1.921 | 0.73 | 0.033 | 3.045 |