Structures and electronic properties of germanium-doped Nin clusters, n = 13–23

详细

The magnetic property and electronic properties such as binding energy, charge transfer, ionization potential and electron affinity of the Ni_n–1Ge (n = 13–23) neutral and ionic clusters have been studied using the density functional theory calculations with the PBE exchange-correlation energy functional. The calculated total magnetic moments decrease with the addition of Ge atom. Both the calculated ionization potential and electron affinity exhibit an oscillating behavior as the cluster size increases.