Table 4. Atomization Energy (AE), Energy Gain (ΔE_gain), HOMO–LUMO Gap, Magnetic Moment (μ_B), and Exchange Splitting for the Li_nY, n = 1–8 Clusters.

clusters	AE (eV)	ΔEgain (eV)	HOMO–LUMO gap (eV)	μB	exchange splitting (eV)
LiY	0.575		0.318	2	1.1563
Li2Y	1.699	1.124	0.696	1	0.0217
Li3Y	2.995	1.295	0.677	2	0.0761
Li4Y	4.342	1.346	0.810	1	0.0108
Li5Y	5.614	1.328	0.715	0	0
Li6Y	7.04	1.426	0.446	1	0.2693
Li7Y	8.2	1.125	0.474	4	0.3571
Li8Y	9.543	1.342	0.451	1	0.0218