First-Principles Study on Stability and Magnetism of Ni_𝑚Al_𝑛 (𝑚=1--3, 𝑛=1--9) Clusters

Table 3

The symmetries, the total magnetic moments (𝑀, in 𝜇_B), and the binding energies (BE, in eV) for Ni₃Al_𝑛 (𝑛=2--9) clusters and their ions. The energy gaps (𝐸_𝑔, in eV) and the electron affinities (EA).

Clusters	Symmetries	𝑀 (in 𝜇B)			BE (in eV)			𝐸𝑔 (in eV)	EA (in eV)	IP (in eV)
		Anion	Neutral	Cation	Anion	Neutral	Cation
Ni3Al	C2v	2	0	2	12.35	10.89	4.32	0.47	1.46	6.57
Ni3Al2	C2v	1	0	1	16.67	14.99	8.45	0.62	1.68	6.55
Ni3Al3	Cs	0	1	0	19.83	18.32	12.42	0.50	1.51	5.90
Ni3Al4	C2v	1	0	1	23.26	21.71	15.10	1.27	1.55	6.61
Ni3Al5	C2v	2	1	0	26.44	24.53	18.91	0.22	1.91	5.62
Ni3Al6	C2v	1	0	1	30.71	28.39	22.04	0.41	2.32	6.35
Ni3Al7	Cs	0	1	0	33.30	31.07	25.15	0.29	2.23	5.92
Ni3Al8a	C1	1	0	1	35.62	33.43	27.71	0.48	2.19	5.72
Ni3Al9a	C1	0	1	0	38.71	36.22	30.32	0.29	2.49	5.90