. 2020 Apr 29;10:7215. doi: 10.1038/s41598-020-64221-y

Table 3.

The computed occupation numbers of 5d and 3d orbitals for Au and Ni atoms respectively in optimized the AuNi@SiO₂ cluster.

Metal Atom	α and β Molecular Orbitals (Spin Up/Spin Down)	The occupation numbers of 5d and 3d orbitals					Total occupation numbers of 5d and 3d orbitals
Metal Atom	α and β Molecular Orbitals (Spin Up/Spin Down)	dxy	dxz	dyz	dx²y²	dz²	Total occupation numbers of 5d and 3d orbitals
Au	α MO	0.760	0.949	0.985	0.867	0.958	9.040
Au	β MO	0.758	0.949	0.984	0.869	0.959	9.040
Ni	α MO	0.927	0.995	0.997	0.710	0.985	8.267
Ni	β MO	0.830	0.391	0.914	0.573	0.946	8.267