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. 2023 Oct 24;8(44):41391–41401. doi: 10.1021/acsomega.3c05113

Table 2. Natural Charge Population and Natural Electron Configuration Analysis on Nb Atoms in the Ground-State Isomers of NbMg_n (n = 2–12) Clusters.

clusters	NCP–Nb (e)	NEC–Nb (e)
NbMg₂	–0.57	[core]5S^0.914d^4.435p^0.23
NbMg₃	–1.13	[core]5S^1.034d^4.545p^0.535d^0.016p^0.02
NbMg₄	–1.88	[core]5S^1.144d^4.905p^0.775d^0.016p^0.06
NbMg₅	–3.31	[core]5S^1.114d^5.805p^1.345d^0.0.36p^0.03
NbMg₆	–5.23	[core]5S^0.894d^6.885p^2.435d^0.02
NbMg₇	–6.82	[core]5S^1.414d^7.495p^2.915d^0.01
NbMg₈	–7.48	[core]5S^1.834d^7.615p^3.035d^0.01
NbMg₉	–5.76	[core]5S^1.394d^6.585p^2.765d^0.026p^0.01
NbMg₁₀	–6.81	[core]5S^1.154d^7.585p^3.055d^0.026p^0.01
NbMg₁₁	–7.68	[core]5S^1.794d^7.725p^3.165d^0.016p^0.01
NbMg₁₂	–7.52	[core]5S^1.594d^7.765p^3.165d^0.016p^0.01