Adhesion energy (J/m2) for homogeneous interfaces with intercalated atomic species at 25%, 50% and 100% coverages [96]. Cells with 0 value indicate when the atomic adsorption is not stable. The clean interfaces values calculated in Ref. [82] are reported in the column “Clean”. Bond order and Charge analyses are also reported as figures.
| Elem | B | C | F | H | N | O | P | S |
|---|---|---|---|---|---|---|---|---|
| W | -6.36 | -6.48 | -0.92 | -6.20 | -5.42 | -4.42 | -4.23 | -3.20 |
| Cr | -5.43 | -5.20 | -2.59 | -5.94 | -5.88 | -4.89 | -3.13 | -2.93 |
| Mo | -5.54 | -5.84 | -2.05 | -5.20 | -5.22 | -4.09 | -3.56 | -3.13 |
| Fe | -5.05 | -5.35 | -2.20 | -4.82 | -4.71 | -3.54 | -3.22 | -2.36 |
| Ir | -4.09 | -3.64 | -0.24 | -3.53 | -2.47 | -1.89 | -2.32 | -0.71 |
| Ni | -4.29 | -4.30 | -0.98 | -3.41 | -3.46 | -1.99 | -4.38 | -3.03 |
| Ti | -4.72 | -5.54 | -3.11 | -4.37 | -4.89 | -4.79 | -4.19 | -3.49 |
| Pt | -3.19 | -2.68 | -0.32 | -2.37 | -1.55 | -1.06 | -1.92 | -0.95 |
| Cu | -2.86 | -2.11 | -0.48 | -2.08 | -1.65 | -1.40 | -1.08 | -0.56 |
| Al | -2.41 | -2.17 | -0.05 | -1.37 | -1.41 | -0.88 | -0.79 | -0.18 |
| Ag | -1.63 | -1.37 | -0.81 | -1.34 | -1.31 | -1.09 | -0.75 | -0.48 |
| Au | -1.65 | -1.10 | -0.29 | -0.84 | -0.58 | -0.75 | -0.63 | -0.10 |
| Mg | -2.02 | 0.00 | -0.82 | -1.12 | 0.00 | -1.63 | -1.33 | -0.95 |
| Zn | -1.65 | -1.58 | -0.18 | -0.32 | -1.37 | -0.87 | -0.83 | -0.58 |
| Elem | B | C | F | H | N | O | P | S |
|---|---|---|---|---|---|---|---|---|
| W | -6.60 | -7.09 | -1.19 | -4.86 | -5.41 | -2.63 | -2.40 | -1.94 |
| Cr | -6.06 | -7.61 | -0.95 | -5.79 | -6.39 | -3.90 | -2.85 | -2.29 |
| Mo | -6.15 | -6.67 | -1.31 | -4.40 | -5.39 | -2.51 | -2.85 | -2.14 |
| Fe | -2.32 | -6.17 | -0.66 | -4.79 | -4.81 | -2.71 | -2.91 | -1.51 |
| Ir | -4.43 | -3.60 | -0.45 | -2.81 | -2.62 | -0.04 | -2.20 | -0.95 |
| Ni | -5.99 | -5.70 | -2.67 | -3.80 | -3.99 | -3.34 | -3.88 | -2.07 |
| Ti | -5.78 | -6.93 | -2.09 | -3.55 | -6.26 | -5.16 | -4.43 | -3.20 |
| Pt | -4.01 | -2.99 | -0.52 | -1.81 | -2.20 | -1.04 | -2.29 | -1.12 |
| Cu | -4.08 | -2.53 | -0.92 | -1.61 | -1.91 | -1.43 | -1.19 | -0.81 |
| Al | -3.18 | -3.54 | -0.03 | -1.13 | -2.36 | -1.17 | -0.98 | -0.30 |
| Ag | -2.45 | -2.39 | -0.87 | -1.08 | -1.54 | -1.32 | -1.31 | -0.77 |
| Au | -2.58 | -1.50 | -0.74 | -0.49 | -0.99 | -0.94 | -0.84 | -2.09 |
| Mg | -2.80 | -0.00 | -0.45 | -1.05 | -0.00 | -2.55 | -1.58 | -1.36 |
| Zn | -2.31 | -2.40 | -0.57 | -0.84 | -2.23 | -1.98 | -0.83 | -1.16 |
| Elem | B | C | F | H | N | O | P | S |
|---|---|---|---|---|---|---|---|---|
| W | -8.03 | -9.58 | -2.99 | -3.43 | -5.05 | -2.17 | -3.65 | -1.86 |
| Cr | -8.59 | -10.49 | -2.07 | -3.78 | -1.23 | -3.29 | -4.11 | -2.16 |
| Mo | -7.76 | -9.34 | -3.32 | -3.40 | -4.73 | -2.45 | -3.68 | -1.90 |
| Fe | -8.00 | -8.34 | -1.98 | -3.23 | -3.80 | -2.66 | -3.18 | -1.48 |
| Ir | -7.32 | -5.06 | -1.39 | -1.70 | -0.56 | -0.67 | -2.75 | -1.24 |
| Ni | -7.43 | -7.29 | -2.65 | -3.49 | -5.22 | -5.07 | -3.87 | -0.99 |
| Ti | -8.19 | -12.02 | -0.00 | -2.80 | -10.08 | -7.05 | -5.17 | -4.03 |
| Pt | -6.99 | -3.84 | -1.76 | -0.85 | -0.42 | -0.65 | -2.12 | -1.15 |
| Cu | -3.35 | -4.08 | -3.02 | -0.93 | -0.42 | -3.24 | -1.04 | -0.85 |
| Al | -4.22 | -7.31 | -0.01 | -0.68 | -7.34 | -0.04 | -1.05 | -0.42 |
| Ag | -2.75 | -2.73 | -2.67 | -0.87 | -1.75 | -2.35 | -1.08 | -0.92 |
| Au | -3.66 | -0.64 | -2.19 | -0.07 | -1.83 | -2.47 | -0.58 | -0.43 |
| Mg | -4.09 | -5.96 | -0.01 | -0.85 | -0.00 | -0.00 | -2.05 | -2.73 |
| Zn | -2.57 | -2.63 | -0.58 | -0.07 | -3.15 | -4.15 | -0.58 | -0.37 |
| Elem | Clean |
|---|---|
| W | -5.87 |
| Cr | -5.76 |
| Mo | -5.12 |
| Fe | -4.80 |
| Ir | -4.41 |
| Ni | -3.47 |
| Ti | -3.33 |
| Pt | -2.99 |
| Cu | -2.54 |
| Al | -1.42 |
| Ag | -1.41 |
| Au | -1.33 |
| Mg | -1.21 |
| Zn | -0.89 |
Panel A: Maximum absolute value of the Adhesion Energy (Eadh) for each substrate considered with respect to the coverage (Θ). The adatom for which the Maximum Eadh is obtained is specified in the label above the data-point.
Panel B: Minimum absolute value of Eadh for each substrate considered with respect to the Θ.
Panel C: Average difference in Eadh between different Θ for all the adatoms considered. The dotted line represents the same analysis executed without considering Mg and Al.
Panel D: Average Bond Order (BO) between adatoms w.r.t. different Θ.
Panel E: Average BO between upper and lower slab of the interface for each adatom considered w.r.t. different Θ.
Panel F: Average BO between adatom and the lower slab of the interface for each adatom considered w.r.t different Θ.
Panel G: Average BO between adatom and the upper slab of the interface for each adatom considered w.r.t different Θ.
Panel H: Average net charge for each adatom at the interface.
Panel I: Average net charge of the lower slab for each adatom case w.r.t different Θ.
Panel L: Average net charge of the upper slab for each adatom case w.r.t different Θ.
