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

The geometries and energetic, electronic, and magnetic features of transition metal-doped germanium (TMGe n 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 n cluster stability by increasing the binding energies. A good stability is obtained for RuGe 12 , RhGe 12 , and RhGe 14 clusters. The various explored isomers of TMGe n clusters possess a total spin magnetic moment going from 0 to 2μ B , except for RhGe 2 with 3μ B . These results open nice perspectives of these good candidate clusters for applications in nanoelectronics and nanotechnologies.