First-Principles Study of the Structures and Electronic Properties for NinGe (n = 19–29) Clusters

Using the density functional theory calculations with the PBE exchange–correlation energy functional, we have studied the magnetic property and electronic properties such as binding energy, embedding energy, charge transfer, ionization potential and electron affinity of the NinGe (n = 19–29) neutral and ionic clusters. The addition of Ge atom can decrease the magnetic moments of Nin clusters except Ni28 and Ni 28 +/− . The charge is transferred from Ge atom to Ni clusters. And the local maxima value has appeared at Ni25Ge cluster. Both the calculated ionization potential and electron affinity exhibit an oscillating behavior as the cluster size increases.