DFT-based investigation of different properties for transition metal-doped germanium TMGe (TM = Ru, Rh; n = 1-20) clusters.

The geometries and energetic, electronic, and magnetic features of transition metal-doped germanium (TMGe with TM = Ru, Rh; n = 1-20) clusters are systematically studied by means of first principle computations on the basis of the density functional theory (DFT) approach. The doping TM atom largely participates to strengthen the Ge cluster stability by increasing the binding energies. A good stability is obtained for RuGe, RhGe, and RhGe clusters. The various explored isomers of TMGe clusters possess a total spin magnetic moment going from 0 to 2μ, except for RhGe with 3μ. These results open nice perspectives of these good candidate clusters for applications in nanoelectronics and nanotechnologies.