. 2022 Sep 26;25(10):105215. doi: 10.1016/j.isci.2022.105215

Table 2.

Natural Charge Population and Natural Electron Configuration on Mg and Ge atoms in the ground state of MgGeAu_n (n = 1–12) clusters

Cluster	Natural Charge Population on Mg (in \|e\|)	Natural Charge Population on Ge (in \|e\|)	Natural Electron Configuration on Mg (in \|e\|)	Natural Electron Configuration on Mg (in \|e\|)
MgGeAu₁	0.73	−0.39	[core]3S^1.183p^0.06	[core]4S^1.914p^2.41
MgGeAu₂	0.90	−0.38	[core]3S^1.043p^0.05	[core]4S^1.844p^2.50
MgGeAu₃	1.15	−0.21	[core]3S^0.753p^0.09	[core]4S^1.864p^2.31
MgGeAu₄	1.15	−0.20	[core]3S^0.763p^0.09	[core]4S^1.814p^2.34
MgGeAu₅	1.26	−0.19	[core]3S^0.743p^0.09	[core]4S^1.804p^2.35
MgGeAu₆	1.28	−0.24	[core]3S^0.633p^0.08	[core]4S^1.784p^2.42
MgGeAu₇	1.39	−0.46	[core]3S^0.513p^0.09	[core]4S^1.694p^2.73
MgGeAu₈	1.38	−0.15	[core]3S^0.533p^0.08	[core]4S^1.754p^2.37
MgGeAu₉	1.46	−0.18	[core]3S^0.453p^0.07	[core]4S^1.714p^2.44
MgGeAu₁₀	1.44	−0.15	[core]3S^0.473p^0.08	[core]4S^1.704p^2.42
MgGeAu₁₁	1.52	−0.01	[core]3S^0.413p^0.06	[core]4S^1.744p^2.25
MgGeAu₁₂	1.44	−0.08	[core]3S^0.483p^0.07	[core]4S^1.694p^2.36