Table 3.

Natural bond orbital (NBO) Donor – Acceptor analysis and second order highest stabilization energy of studied metal doped Aluminum nitrate (Al₁₂N₁₂) using DFT/B3LYP-GD3BJ/def2tzvp level of theory.

STRUCTURE	DONOR(i)	Acceptor(j)	E(2)kcal/mol	E(2)-E(i) a.u	F (c,j)a.u
Al12N12@CU	$\sigma$*Al10–N-19	$\sigma$*Al10–N23	35.74	0.02	0.115
	$\sigma$*Al10–N22	$\sigma$*Al10–N19	33.27	0.04	0.114
	$\sigma$*Al12–N20	$\sigma$*Al12–N17	28.43	0.02	0.114
Al12N12@Ni	$\sigma$ Al7–N24	$\pi *$*l7-N22	34.94	0.90	0.161
	$\sigma$*Al10–N19	$\sigma$*Al10–N23	31.61	0.08	0.134
	$\sigma$ (1)Al7–N24	$\sigma$*Al7–N23	26.83	0.74	0.129
Al12N12@Zn	$\sigma$*Al11–N22	$\sigma$*Al11–N20	51.67	0.03	0.910
	$\sigma$*Al11–N22	$\sigma$*Al11–N21	38.73	0.03	0.085
	$\sigma$*(1)Al7–N24	$\sigma$*Al7–N23	32.01	0.70	0.132
FLU@Cu–Al12N12	$\sigma$*Al11–N22	$\sigma$*Al11–N21	55.81	0.03	0.106
	$\sigma$*Al10–N23	$\sigma$*Al10–N23	52.15	0.01	0.068
	$\sigma$*Al10–N19	$\sigma$*Al10–N23	31.04	0.08	0.130
FLU@Ni–Al12N12	$\sigma$ l10-N22	$\sigma$*N22 Ni55	675.55	0.41	0.561
	$\sigma$ Al11–N22	$\sigma$*N22–Ni55	454.29	0.42	0.473
	$\sigma$ (1)Al11–N22	$\sigma$ Al7–N22	348.20	0.40	0.461
FLU@Zn–Al12N12	$\sigma$ *Al10–N23	$\sigma$ *Al7–N23	96.31	0.01	0.086
	$\sigma$ *Al1–N23	$\sigma$ *Al1–N13	79.91	0.02	0.118
	$\sigma$ *Al1–N23	$\sigma$ *Al1–N15	59.55	0.02	0.109