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

Table 1

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

Clusters	Symmetries	𝑀 (in 𝜇B)			BE (in eV)			𝐸𝑔 (in eV)	EA (in eV)	IP (in eV)
		Anion	Neutral	Cation	Anion	Neutral	Cation
NiAl	C∞v	0	1	2	4.82	3.53	3.47	0.25	1.29	7.00
NiAl2	C2v	1	0	1	8.18	6.94	0.15	1.06	1.24	6.79
NiAl3	C3v	0	1	2	11.31	9.92	2.67	0.60	1.39	7.25
NiAl4	C4v	1	2	3	14.10	12.21	5.17	1.18	1.89	7.04
NiAl5	Cs	0	1	2	16.62	14.59	8.38	0.52	2.03	6.21
NiAl6	C2v	1	2	3	20.10	17.64	11.25	0.26	2.46	6.39
NiAl7	Cs	0	1	2	23.16	21.06	14.50	0.53	2.10	6.56
NiAl8	Cs	1	0	1	25.80	23.56	17.47	0.73	2.24	6.09
NiAl9	Cs	0	1	2	28.81	26.39	19.99	0.69	2.42	6.60