Table 3.

The adsorption energies (E_ads) and the corrected adsorption energies (${\text{E}}_{\text{ads}}^{\text{corr}}$), the average corrected adsorption energies (${\text{E}}_{\text{ads}}^{\text{corr,avr}}$), the binding energies (E_bind) and the corrected binding energies (${\text{E}}_{\text{bind}}^{\text{corr}}$), the deformation energies (E_def), the energies of one bifurcated lithium bond ($E_{N{O}_2\dots Li}$), and the consecutive energies (E_c) for the considered nanostructures at the B3LYP-D3/6-31G(d) level of theory.

	Eads	${\text{E}}_{\text{ads}}^{\text{corr}}$	${\text{E}}_{\text{ads}}^{\text{corr},\text{avr}}$	Ebind	${\text{E}}_{\text{bind}}^{\text{corr}}$	Edef	$E_{N{O}_2\dots Li}$	Ec
2a	− 213.490	− 188.767	− 94.384	− 238.691	− 213.968	25.201	− 53.492	–
3a	− 459.1873	− 409.361	− 136.454	− 514.259	− 464.433	55.071	− 58.054	− 245.697
4a	− 706.526	− 631.599	− 157.900	− 790.617	− 715.690	84.091	− 59.641	− 247.339
2b	− 237.810	− 208.428	− 104.214	− 263.818	− 234.437	26.008	− 58.609	–
3b	− 476.620	− 418.456	− 139.485	− 527.910	− 469.746	51.290	− 58.718	− 238.810
4b	− 715.240	− 628.494	− 157.123	− 791.483	− 704.738	76.244	− 58.728	− 238.620
2c	− 230.579	− 202.219	− 101.110	− 271.146	− 242.786	40.567	− 60.696	–
3c	− 470.909	− 420.466	− 140.155	− 550.511	− 500.068	79.601	− 62.508	− 240.330
4c	− 711.512	− 624.171	− 156.043	− 828.654	− 741.314	117.143	− 61.776	− 240.602

All are in kcal mol⁻¹.