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

From: Use of silica-based homogeneously distributed gold nickel nanohybrid as a stable nanocatalyst for the hydrogen production from the dimethylamine borane

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

dxy

dxz

dyz

dx2y2

dz2

Au

α MO

0.760

0.949

0.985

0.867

0.958

9.040

β MO

0.758

0.949

0.984

0.869

0.959

Ni

α MO

0.927

0.995

0.997

0.710

0.985

8.267

β MO

0.830

0.391

0.914

0.573

0.946

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