Research Article

First-Principles Study on Stability and Magnetism of ( , ) Clusters

Table 2

The symmetries, the total magnetic moments ( , in ), and the binding energies (BE, in eV) for Ni2 ( ) clusters and their ions. The energy gaps ( , in eV), the electron affinities (EA, in eV), and ionization potentials (IP, in eV) of neutral Ni2 ( ) clusters.

ClustersSymmetries (in )BE (in eV) (in eV)EA (in eV)IP (in eV)
AnionNeutralCationAnionNeutralCation

Ni2AlC2v2128.707.19 0.511.516.87
Ni2Al2C2v10112.7910.904.140.661.896.76
Ni2Al3C2v01015.8714.488.600.541.395.88
Ni2Al4Cs10118.4116.8410.760.861.576.08
Ni2Al5aC101021.5819.6113.730.411.975.88
Ni2Al6C2v12125.4023.0516.690.332.356.36
Ni2Al7C2v01028.1426.0720.270.432.075.80
Ni2Al8C110130.6528.5022.500.652.156.00
Ni2Al9C2v01033.7431.3725.390.442.375.98