. 2022 Dec 7;7(50):46183–46202. doi: 10.1021/acsomega.2c04319

Table 6. Values of the Topological Parameters of the BCPs of the Al₁₂N₁₂, Al₁₂P₁₂–Na, Li, and K Interactions Obtained from the QTAIM Analysis.

System	Bonds	BCP	ρ(r)	∇²(r)	G(r)	K(r)	V(r)	H(r)	ELF	ε
Al₁₂N₁₂–K	N₁₉–K₂₅	46	0.2867	0.1411	0.3238	–0.2900	–0.2900	0.2900	0.5363	0.0028
Al₁₂N₁₂–K⁺	N₁₉–K₂₅	55	0.2412	0.1163	0.2267	–0.3122	–0.2282	0.3122	0.4728	0.0035
Al₁₂N₁₂–Li	N₁₉–Li₂₅	60	0.4253	0.3432	0.6939	–0.1124	–0.6332	0.1124	0.3829	0.0017
Al₁₂N₁₂–Li⁺	N₁₉–Li₂₅	46	0.3957	0.3184	0.6416	–0.1110	–0.5739	0.1110	0.3576	0.0002
Al₁₂N₁₂–Na	N₁₈–Na₂₅	43	0.2824	0.1887	0.3349	–0.7769	–0.3165	0.7769	0.3512	0.0274
Al₁₂N₁₂–Na⁺	N₁₈–Na₂₅	65	0.7414	0.4864	0.4938	0.5420	–0.1324	–0.5420	0.8042	0.0096
Al₁₂P₁₂–K	P₁₆–K₂₅	49	0.1439	0.5078	0.1111	–0.1584	–0.9527	0.1584	0.4616	0.0059
	P₁₇–K₂₅	45	0.1439	0.5073	0.1111	–0.1584	–0.9517	0.1584	0.4613	0.0059
Al₁₂P₁₂–K⁺	P₁₇–K₂₅	56	0.1062	0.3535	0.4829	–0.1316	–0.6205	0.1316	0.3689	0.0083
Al₁₂P₁₂–Li	P₁₆–Li₂₅	46	0.1879	0.1036	0.2133	–0.4569	–0.1673	0.4569	0.3098	0.0119
	P₁₇–Li₂₅	49	0.1879	0.1035	0.2132	–0.4567	–0.1675	0.4567	0.3097	0.0121
Al₁₂P₁₂– Li⁺	P₁₆–Li₂₅	46	0.1496	0.7864	0.1589	–0.3769	–0.1212	0.3769	0.2619	0.0206
	P₁₇–Li₂₅	49	0.1496	0.7867	0.8326	–0.3770	–0.1212	0.3770	0.2620	0.0205
Al₁₂P₁₂–Na	P₁₆–Na₂₅	60	0.1109	0.4364	0.3625	–0.1700	–0.7511	0.1700	0.2872	0.0923
Al₁₂P₁₂–Na⁺	P₁₅–Na₂₅	58	0.1818	0.8524	0.1788	–0.3427	–0.1446	0.3427	0.3909	0.0002

Table 6. Values of the Topological Parameters of the BCPs of the Al12N12, Al12P12–Na, Li, and K Interactions Obtained from the QTAIM Analysis.