Table 4.

Adsorption energies E _ad of a Mg adatom on Mg(0001), Mg(10$\bar{1}$ 0)A, and Mg(10$\bar{1}$ 1) calculated with ReaxFF and DFT using Equation (7).

Surface	Adsorption site	E ad [eV]
		ReaxFF	DFT [38]
Mg(0001)	fcc	−0.80	−0.58
	hcp	−0.80	−0.56
	bridge[a]	−0.79	−0.56
	ontop[a]	−0.57	−0.45
Mg(10$\bar{1}$ 0)A	ontop‐bottom	−1.06	−1.00
	bidge‐bottom[a]	−1.05	−0.97
	ontop‐up[a]	−0.35	−0.46
	bridge‐up[a]	−0.58	−0.58
Mg(10$\bar{1}$ 1)	hollow	−1.03	−0.97

[a] Site not stable, relaxation of the adatoms was constrained in the x and y direction.