First-Principles Study of the Structures and Electronic Properties of Nin–1Al (n = 2-20) Clusters

Resumo

The electronic properties, such as binding energy, magnetic property, charge transfer, ionization potential, and electron affinity, of Ni_n–1Al (n = 2-20) neutral and ionic clusters are studied using the density functional theory calculations with the PBE exchange-correlation energy functional. The calculated total magnetic moments and ionization potential can decrease and increase with the addition of the Al atom, respectively. The calculated electron affinity has occurred with no significant change, except the Ni₁₆Al cluster.